Claudia Draxl

1 - 223 out of 223Page size: 500

Research output

  1. 2013
  2. Published

    Diffusive and massive phase transformations in Ti-Al-Nb alloys - Modelling and experiments

    Gamsjäger, E., Liu, Y., Rester, M., Puschnig, P., Draxl, C., Clemens, H., Dehm, G. & Fischer, F. D., 2013, In: Intermetallics. 38, p. 126-138

    Research output: Contribution to journal › Article › Research › peer-review

  3. Published

    Ehrlich-Schwoebel Barriers and Island Nucleation in Organic Thin-Film Growth

    Teichert, C., Hlawacek, G., Winkler, A., Puschnig, P. & Draxl, C., 2013, Small Organic Molecules on Surfaces Fundamentals and Applications. p. 79-105

    Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research

  4. 2012
  5. Published

    Photoisomerization for a molecular switch in contact with a surface

    Henzl, J., Puschnig, P., Draxl, C., Schaate, A., Ufer, B., Behrens, P. & Morgenstern, K., 2012, In: Physical review : B, Condensed matter and materials physics. 85, p. 035410-1-035410-5

    Research output: Contribution to journal › Article › Research › peer-review

  6. Published

    TiO2 (100) Al2O3 (0001) interface: A first-principles study supported by experiment

    Popov, M., Spitaler, J., Mühlbacher, M., Walter, C., Keckes, J., Mitterer, C. & Draxl, C., 2012, In: Physical review : B, Condensed matter and materials physics. 86, p. 2053091-20530913

    Research output: Contribution to journal › Article › Research › peer-review

  7. 2011
  8. Published

    Al L2,3 edge x-ray absorption spectra in III-V semiconductors: Many-body perturbation theory in comparison with experiment

    Olofsson, A., Tanaka, I., Mizoguchi, T., Radtke, G., Puschnig, P. & Draxl, C., 2011, In: Physical review : B, Condensed matter and materials physics. 83, p. 195206-1-195206-8

    Research output: Contribution to journal › Article › Research › peer-review

  9. Published

    A Momentum Space View of the Surface Chemical Bond

    Berkebile, S., Ules, T., Puschnig, P., Romaner, L., Koller, G., Fleming, A., Emtsev, K., Seyller, T., Draxl, C., Netzer, F. & Ramsey, M., 2011, In: Physical chemistry, chemical physics : PCCP. 13, p. 3604-3611

    Research output: Contribution to journal › Article › Research › peer-review

  10. Published

    Electronic interactions between "pea" and "pod": the case of oligothiophenes encapsulated in carbon nanotubes

    Gao, J., Blondeau, P., Salice, P., Menna, E., Bártová, B., Hébert, C., Leschner, J., Milko, M., Ambrosch-Draxl, C. & Loi, M. A., 2011, In: Small.

    Research output: Contribution to journal › Article › Research › peer-review

  11. Published

    Energetics and structure of organic molecules embedded in single-wall carbon nanotubes from first principles: The example of benzene

    Milko, M. & Draxl, C., 2011, In: Physical review : B, Condensed matter and materials physics. 84, p. 085437-085437

    Research output: Contribution to journal › Article › Research › peer-review

  12. Published

    Epitaxy of Organic Nano-Fibers on Sheet Silicates - A Growth Model Based on Experiments and Simulations

    Simbrunner, C., Nabok, D., Hernandez-Sosa, G., Oehzelt, M., Djuric, T., Resel, R., Romaner, L., Puschnig, P., Draxl, C., Salzmann, I., Schwabegger, G., Watzinger, I. & Sitter, H., 2011, In: Journal of the American Chemical Society. 133, p. 3056-3062

    Research output: Contribution to journal › Article › Research › peer-review

  13. Published

    GROWTH OF PARA-SEXIPHENYL ON ION BOMBARDED MICA: SHAPE INVESTIGATIONS OF 2nd LAYER ISLANDS Nanoscale modification of friction properties on HOPG induced by slow highly charged ions.

    Lorbek, S., Shen, Q., Nabok, D., Potocar, T., Winkler, A., Puschnig, P., Draxl, C. & Teichert, C., 2011.

    Research output: Contribution to conference › Poster › Research › peer-review

  14. Published

    Initial stages of a para-hexaphenyl film growth on amorphous mica

    Potocar, T., Lorbek, S., Nabok, D., Shen, Q., Tumbek, L., Hlawacek, G., Puschnig, P., Draxl, C., Teichert, C. & Winkler, A., 2011, In: Physical review : B, Condensed matter and materials physics. 83, p. 075423-1-075423-10

    Research output: Contribution to journal › Article › Research › peer-review

  15. Published

    Island nucleation of oligophenylene molecules on amorphous surfaces

    Lorbek, S., Potocar, T., Shen, Q., Nabok, D., Hlawacek, G., Winkler, A., Puschnig, P., Draxl, C. & Teichert, C., 2011.

    Research output: Contribution to conference › Poster › Research › peer-review

  16. Published

    Island nucleation of oligophenylene molecules on amorphous surfaces

    Lorbek, S., Potocar, T., Shen, Q., Nabok, D., Hlawacek, G., Winkler, A., Puschnig, P., Draxl, C. & Teichert, C., 2011.

    Research output: Contribution to conference › Poster › Research › peer-review

  17. Published

    Microstructure and Phase Behavior of a Quinquethiophene-Based Self-Assembled Monolayer as a Function of Temperature

    Flesch, H.-G., Mathijssen, S. G. J., Gholamrezaie, F., Moser, A., Neuhold, A., Novák, J., Ponomarenko, S. A., Shen, Q., Teichert, C., Hlawacek, G., Puschnig, P., Draxl, C., Resel, R. & de Leeuw, D. M., 2011, In: Journal of physical chemistry C (C, Nanomaterials and interfaces). 115, p. 22925-22930

    Research output: Contribution to journal › Article › Research › peer-review

  18. Published

    noloco: An efficient implementation of van der Waals density functionals based on a Monte-Carlo integration technique

    Nabok, D., Puschnig, P. & Ambrosch-Draxl, C., 2011, In: Computer physics communications. 182, 8

    Research output: Contribution to journal › Article › Research › peer-review

  19. Published

    Orbital tomography: Deconvoluting photoemission spectra of organic molecules

    Puschnig, P., Reinisch, E.-M., Ules, T., Koller, G., Subatch, S., Ostler, M., Romaner, L., Tautz, F. S., Draxl, C. & Ramsey, M., 2011, In: Physical review : B, Condensed matter and materials physics. 84, p. 235427-1-235427-8

    Research output: Contribution to journal › Article › Research › peer-review

  20. Published

    Structure Solution of the 6,13-Pentacenequinone Surface-Induced Polymorph by Combining X-ray Diffraction Reciprocal-Space Mapping and Theoretical Structure Modeling

    Salzmann, I., Nabok, D., Oehzelt, M., Duhm, S., Moser, A., Heimel, G., Puschnig, P., Draxl, C., Rabe, J. P. & Koch, N., 2011, In: Crystal growth & design. 11, p. 600-606

    Research output: Contribution to journal › Article › Research › peer-review

  21. 2010
  22. Published

    Ab-initio investiation of the interface structure of TiO2 grown on Al2O3

    Popov, M., Spitaler, J., Walter, C. & Draxl, C., 2010.

    Research output: Contribution to conference › Poster › Research › peer-review

  23. Published

    ATAT@WIEN2k: An interface for cluster expansion based on the linearized augmented planewave method

    Chakraborty, M., Spitaler, J., Puschnig, P. & Ambrosch-Draxl, C., 2010, In: Computer physics communications. 181, p. 913-920

    Research output: Contribution to journal › Article › Research › peer-review

  24. Published

    Computational Approaches Towards Organic Thin-Film Growth

    Nabok, D., Romaner, L., Puschnig, P. & Ambrosch-Draxl, C., 2010.

    Research output: Contribution to conference › Poster › Research › peer-review

  25. Published

    DFT-based stacking fault energy in the Fe-22.5at.%Mn random alloy above room temperature

    Reyes-Huamantinco, A., Ruban, A., Puschnig, P., Wiessner, M., Wiener, J., Ebner, R. & Draxl, C., 2010.

    Research output: Contribution to conference › Poster › Research › peer-review

  26. Published

    Effect of Rhenium on the Dislocation Core Structure in Tungsten

    Pippan, R., Romaner, L. & Draxl, C., 2010, In: Physical review letters. p. 195503-195503

    Research output: Contribution to journal › Article › Research › peer-review

  27. Published

    ElaStic: A universal tool for calculating elastic constants from first principles

    Golesorkhtabar, R., Pavone, P., Spitaler, J., Puschnig, P. & Draxl, C., 2010.

    Research output: Contribution to conference › Poster › Research › peer-review

  28. Published

    Encapsulation of Conjugated Oligomers in Single Wall Carbon Nanotubes: Towards Nano-Hybrids for Photonic Devices

    Loi, M. A., Gao, J., Cordella, F., Blondeau, P., Menna, E., Bártová, B., Hébert, C., Lazar, S., Botton, G. A., Milko, M. & Draxl, C., 2010, In: Advanced materials. 14, p. 1635-1639

    Research output: Contribution to journal › Article › Research › peer-review

  29. Published

    Energetics and electronic structure of phenyl-disubstituted polyacetylene: A first-principles study

    Sony, P., Schukla, A. & Draxl, C., 2010, In: Physical review : B, Condensed matter and materials physics. 82, p. 035213-035220

    Research output: Contribution to journal › Article › Research › peer-review

  30. Published

    Equilibrium geometries of organic rod-like molecules on dielectric substrates

    Nabok, D., Puschnig, P. & Ambrosch-Draxl, C., 2010.

    Research output: Contribution to conference › Poster › Research › peer-review

  31. Published

    Initial stages of para-hexaphenyl film growth on amorphous mica surfaces.

    Potocar, T., Lorbek, S., Hlawacek, G., Shen, Q., Nabok, D., Puschnig, P., Draxl, C., Teichert, C. & Winkler, A., 2010.

    Research output: Contribution to conference › Poster › Research › peer-review

  32. Published

    Relativistic effects in the linear optical properties of Au, Pt, Pb, and W

    Glantschnig, K. & Draxl, C., 2010, In: New journal of physics. 12, p. 103048-103064

    Research output: Contribution to journal › Article › Research › peer-review

  33. Published

    Stacking-fault energies for Cu, Ag, and Au from density-functional theory

    Li, H., Romaner, L., Pippan, R. & Ambrosch-Draxl, C., 2010.

    Research output: Contribution to conference › Poster › Research › peer-review

  34. Published

    The Influence of Interstitial Carbon on the γ-Surface in Iron-Carbon Alloys

    Gholizadeh, H., Puschnig, P. & Draxl, C., 2010.

    Research output: Contribution to conference › Poster › Research › peer-review

  35. Published

    Theoretical analysis of the momentum-dependent loss function of bulk Ag

    Alkauskas, A., Schneider, S., Sagmeister, S., Draxl, C. & Hèbert, C., 2010, In: Ultramicroscopy. 110, p. 1081-1081

    Research output: Contribution to journal › Article › Research › peer-review

  36. Published

    Thermodynamic Properties of g-TiAl-based Alloys with a High Amount of Niobium

    Liu, Y., Puschnig, P., Gamsjäger, E. & Draxl, C., 2010.

    Research output: Contribution to conference › Poster › Research › peer-review

  37. Published

    The role of non-local correlations for the cohesive properties of the coinage metals

    Romaner, L., Ren, X., Scheffler, M. & Ambrosch-Draxl, C., 2010.

    Research output: Contribution to conference › Poster › Research › peer-review

  38. Published

    The Role of van der Waals Interactions in Organic Adsorbates and Organic/Inorganic Interfaces

    Tkatchenko, A., Romaner, L., Hofmann, O. T., Zojer, E., Draxl, C. & Scheffler, M., 2010, In: MRS Bulletin. 35, p. 435-442

    Research output: Contribution to journal › Article › Research › peer-review

  39. 2009
  40. Published

    Angle-resolved photoemission of chain-like molecules: the electronic band structure of sexithiophene and sexiphenyl

    Berkebile, S., Koller, G., Puschnig, P., Draxl, C., Netzer, F. & Ramsey, M., 2009, In: Applied physics / A (Series A, Materials science & processing). 95, p. 101-105

    Research output: Contribution to journal › Article › Research › peer-review

  41. Published

    Band-structure topologies of graphene: spin-orbit coupling effects from first principles

    Gmitra, M., Konschuh, S., Ertler, C., Draxl, C. & Fabian, J., 2009, In: Physical review : B, Condensed matter and materials physics. 80, p. 235431-235435

    Research output: Contribution to journal › Article › Research › peer-review

  42. Published

    Combined use of small-angle neutron scattering and atom probe tomography for the analysis of precipitates in a Fe-15 m%CO-25 m%Mo alloy

    Eidenberger, E., Stergar, E., Leitner, H., Staron, P., Spitaler, J., Draxl, C. & Clemens, H., 2009, In: Applied physics / A (Series A, Materials science & processing). 97, p. 331-340

    Research output: Contribution to journal › Article › Research › peer-review

  43. Published

    Core-Excitonic Effects in X-Ray Absorption Near-Edge Structure (XANES) Using the Bethe-Salpeter Equation

    Olovsson, W., Tanaka, I., Puschnig, P. & Draxl, C., 2009.

    Research output: Contribution to conference › Poster › Research › peer-review

  44. Published

    Crystal structure determination from two-dimensional powders: A combined experimental and theoretical approach

    Moser, A., Werzer, O., Flesch, H.-G. F., Koini, M., Smiligies, D., Nabok, D., Puschnig, P., Draxl, C., Schiek, M., Rubahn, H.-G. & Resel, R., 2009, In: European physical journal, The / Applied physics : EPJ. 168, p. 59-65

    Research output: Contribution to journal › Article › Research › peer-review

  45. Published

    Density Functional Theory Including Van der Waals Interactions: Application to Coinage Metals and Metal-Organic Hybrid Systems

    Romaner, L., Nabok, D., Puschnig, P., Zojer, E., Scheffler, M. & Ambrosch-Draxl, C., 2009.

    Research output: Contribution to conference › Poster › Research › peer-review

  46. Published

    Excitons in organic semiconductors

    Puschnig, P. & Ambrosch-Draxl, C., 2009, In: Comptes rendus physique. 10, p. 504-513

    Research output: Contribution to journal › Article › Research › peer-review

  47. Published

    Excitons in Organic Semiconductors, Carbon Nanotubes, and NanoPeapods

    Puschnig, P., Milko, M. & Ambrosch-Draxl, C., 2009.

    Research output: Contribution to conference › Poster › Research › peer-review

  48. Published

    First Principles Excitonic Effects in Shallow Core X-ray Absorption Near Edge Structures

    Olovsson, W., Tanaka, I., Mizoguchi, T., Puschnig, P. & Draxl, C., 2009, In: Physical review : B, Condensed matter and materials physics. 79, p. 041102(R)-041102(R)

    Research output: Contribution to journal › Article › Research › peer-review

  49. Published

    First-principles study of peapod families formed by Pi-conjugated molecules inside carbon nanotubes

    Milko, M. & Ambrosch-Draxl, C., 2009.

    Research output: Contribution to conference › Poster › Research › peer-review

  50. Published

    Lattice vibrations in CaV2O5 and their manifestations: A theoretical study based on density functional theory

    Spitaler, J., Ambrosch-Draxl, C. & Sherman, E. Y., 2009, In: New journal of physics. 11, p. 1-15

    Research output: Contribution to journal › Article › Research › peer-review

  51. Published

    Multielectron approach to the electronic structure and mechanisms of superconductivity in high-Tc surprates

    Ovchinnikov, S. G., Gavrichkov, V. A., Korshunov, M. M., Schneyder, E. I., Nekrasov, I. A., Kokorina, E. E., Pchelkina, Z. V., Draxl, C. & Spitaler, J., 2009, In: Journal of magnetism and magnetic materials. 321, p. 917-919

    Research output: Contribution to journal › Article › Research › peer-review

  52. Published

    Near-edge structures from first principles all-electron Bethe–Salpeter equation calculations

    Olovsson, W., Tanaka, I., Puschnig, P. & Draxl, C., 2009, In: Journal of physics (Condensed matter). 21, p. 104205-104205

    Research output: Contribution to journal › Article › Research › peer-review

  53. Published

    Optical constants and inelastic electron scattering data for 17 elemental metals

    Werner, W. S. M., Glantschnig, K. & Draxl, C., 2009, In: Journal of physical and chemical reference data. 38, p. 1013-1013

    Research output: Contribution to journal › Article › Research › peer-review

  54. Published

    Reconstruction of Molecular Orbital Densities from Photoemission Data

    Puschnig, P., Berkebile, S., Fleming, A., Koller, G., Emtsev, K., Seyller, T., Riley, J., Ambrosch-Draxl, C., Netzer, F. & Ramsey, M., 2009, In: Science. 326, p. 702-706

    Research output: Contribution to journal › Article › Research › peer-review

  55. Published

    Self-consistently renormalized quasiparticles under the electron-phonon interaction

    Eiguren, A. & Draxl, C., 2009, In: Physical review : B, Condensed matter and materials physics. 79, p. 245103-245119

    Research output: Contribution to journal › Article › Research › peer-review

  56. Published

    Spin polarization and relativistic electronic structure of the 1x1 H/W(110)surface

    Eiguren, A. & Draxl, C., 2009, In: New journal of physics. 11, p. 013056-013068

    Research output: Contribution to journal › Article › Research › peer-review

  57. Published

    The Ehrlich Schwoebel barrier in organic thin film growth

    Teichert, C., Hlawacek, G., Puschnig, P., Draxl, C., Frank, P. & Winkler, A., 2009, JSPS 141 Committee Activity Report. p. 583-584

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  58. Published

    The electronic structure of pentacene revisited

    Berkebile, S., Koller, G., Fleming, A., Puschnig, P., Draxl, C., Emtsev, K., Seyller, T., Riley, J. & Ramsey, M., 2009, In: Journal of electron spectroscopy and related phenomena. 174, p. 22-27

    Research output: Contribution to journal › Article › Research › peer-review

  59. Published

    Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111)

    Romaner, L., Nabok, D., Puschnig, P., Zojer, E. & Ambrosch-Draxl, C., 2009, In: New journal of physics. 11, p. 053010-053010

    Research output: Contribution to journal › Article › Research › peer-review

  60. Published

    The role of polymorphism in organic films: The oligoacenes investigated from first principles

    Draxl, C., Nabok, D., Puschnig, P. & Meisenbichler, C., 2009, In: New journal of physics. 11, p. 125010-23pp

    Research output: Contribution to journal › Article › Research › peer-review

  61. Published

    Time-dependent density functional theory versus Bethe-Salpeter equation: An all-electron study

    Sagmeister, S. & Draxl, C., 2009, In: Physical chemistry, chemical physics : PCCP. 11, p. 4451-4457

    Research output: Contribution to journal › Article › Research › peer-review

  62. Published

    Toward an Ab-initio Description of Organic Thin Film Growth

    Puschnig, P., Nabok, D. & Ambrosch-Draxl, C., 2009, Interface Controlled Organic Thin Films. p. 3-10

    Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research

  63. Published

    Toward an Ab-initio Description of Organic Thin Film Growth

    Puschnig, P., Nabok, D. & Ambrosch-Draxl, C., 2009, Interface controlled organic thin films. p. 3-10 (Springer proceedings in physics; vol. 129).

    Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research

  64. 2008
  65. Published

    Characterization of Step-Edge Barriers in Organic Thin-Film Growth

    Hlawacek, G., Puschnig, P., Frank, P., Winkler, A., Draxl, C. & Teichert, C., 2008, In: Science. 321, p. 108-111

    Research output: Contribution to journal › Article › Research › peer-review

  66. Published

    Cohesive and surface energies of organic molecular crystals

    Nabok, D., Puschnig, P. & Ambrosch-Draxl, C., 2008.

    Research output: Contribution to conference › Poster › Research › peer-review

  67. Published

    Cohesive and surface energies of pi-conjugated organic molecular crystals: A first-principles study

    Nabok, D., Puschnig, P. & Ambrosch-Draxl, C., 2008, In: Physical review : B, Condensed matter and materials physics. 77, p. 245316-1-245316-5

    Research output: Contribution to journal › Article › Research › peer-review

  68. Published

    Complex Quasi-particle Band Structure Induced by Electron-Phonon Interaction: Band Splitting in the 1x1 Hydrogen Covered W(110) Surface

    Eiguren, A. & Draxl, C., 2008, In: Applied physics letters. p. 84-89

    Research output: Contribution to journal › Article › Research › peer-review

  69. Published

    Electronic band structure of pentacene: An experimental and theoretical study

    Berkebile, S., Puschnig, P., Koller, G., Oehzelt, M., Netzer, F., Draxl, C. & Ramsey, M., 2008, In: Physical review : B, Condensed matter and materials physics. 77, p. 115312-1-115312-5

    Research output: Contribution to journal › Article › Research › peer-review

  70. Published

    Excitonic effects in semiconducting polymers - a comparison of TDDFT with the Bethe-Salpeter Equation

    Sagmeister, S., Puschnig, P. & Ambrosch-Draxl, C., 2008.

    Research output: Contribution to conference › Poster › Research › peer-review

  71. Published

    First-principle investigation of oxygen-defficiect LSCO

    Chakraborty, M., Puschnig, P. & Ambrosch-Draxl, C., 2008.

    Research output: Contribution to conference › Poster › Research › peer-review

  72. Published

    First-principles approach to the understanding of pi-conjugated organic semiconductors

    Puschnig, P. & Ambrosch-Draxl, C., 2008, In: Monatshefte für Chemie = Chemical monthly. 139, p. 389-399

    Research output: Contribution to journal › Article › Research › peer-review

  73. Published

    First-principles study of FexSi (x = 3, 15, 53): bulk and surface

    Zhang, H., Puschnig, P., Ebner, R. & Ambrosch-Draxl, C., 2008.

    Research output: Contribution to conference › Poster › Research › peer-review

  74. Published

    First-principles study of phonons, optical properties, and Raman spectra in MgV2O5

    Spitaler, J., Sherman, E. Y. & Ambrosch-Draxl, C., 2008, In: Physical review : B, Condensed matter and materials physics. 78, p. 064304-1-064304-9

    Research output: Contribution to journal › Article › Research › peer-review

  75. Published

    Influence of the Core-Valence Interaction and of the Pseudopotential Approximation on the Electron Self-Energy in Semiconductors

    Gomez-Abal, R., Xinzheng, L., Scheffler, M. & Draxl, C., 2008, In: Physical review letters. 101, p. 106404-1-106404-4

    Research output: Contribution to journal › Article › Research › peer-review

  76. Published

    Measurement and Density Functional Calculations of Optical Constants of Ag and Au from Infrared to VUV Wavelength

    Werner, W. S. M., Went, M. R., Vos, M., Glantschnig, K. & Draxl, C., 2008, In: Physics reviews. p. 161404-1-101404-4

    Research output: Contribution to journal › Article › Research › peer-review

  77. Published

    Reconstruction of Molecular Orbitals from AngleResolved Photoemission Experiments

    Puschnig, P., Berkebile, S., Koller, G., Ramsey, M. & Ambrosch-Draxl, C., 2008.

    Research output: Contribution to conference › Poster › Research › peer-review

  78. Published

    The dielectric constant of self-assembled monolayers

    Romaner, L., Heimel, G., Ambrosch-Draxl, C. & Zojer, E., 2008, In: Advanced functional materials. p. 3999-4006

    Research output: Contribution to journal › Article › Research › peer-review

  79. Published

    The role of doping and pressure in Hg based high Tc cuprates: A theoretical study

    Ambrosch-Draxl, C., Thonhauser, T. & Sherman, E., 2008, In: Current applied physics. 8, p. 149-152

    Research output: Contribution to journal › Article › Research › peer-review

  80. Published

    Wannier interpolation scheme for phonon-induced potentials: Application to bulk MgB2, W, and the (1x1) H-covered W(110) surface

    Eiguren, A. & Draxl, C., 2008, In: Physical review : B, Condensed matter and materials physics. 78, p. 045124-1-045124-8

    Research output: Contribution to journal › Article › Research › peer-review

  81. 2007
  82. Published

    Adsorption of thiophene on Cu(110) and Cu(110)

    Sony, P., Puschnig, P., Nabok, D. & Ambrosch-Draxl, C., 2007.

    Research output: Contribution to conference › Poster › Research › peer-review

  83. Published

    Adsorption of thiophene on Cu(110) and Cu(110)

    Sony, P., Puschnig, P., Nabok, D. & Ambrosch-Draxl, C., 2007.

    Research output: Contribution to conference › Poster › Research › peer-review

  84. Published

    A full-band FPLAPW+kp-method for solving the Kohn–Sham equation

    Persson, C. & Draxl, C., 2007, In: Computer physics communications. 177, p. 280-287

    Research output: Contribution to journal › Article › Research › peer-review

  85. Published

    Crystal and electronic structures of pentacene thin films from grazing-incidence x-ray diffraction and first-principles calculations

    Nabok, D., Puschnig, P., Ambrosch-Draxl, C., Werzer, O., Resel, R. & Smiligies, D., 2007, In: Physical review : B, Condensed matter and materials physics. 76, p. 235322 -235322

    Research output: Contribution to journal › Article › Research › peer-review

  86. Published

    Excitonic effects in semiconducting polymers - a comparison of TDDFT with the Bether-Salpeter Equation

    Sagmeister, S., Puschnig, P. & Ambrosch-Draxl, C., 2007.

    Research output: Contribution to conference › Poster › Research › peer-review

  87. Published

    First-principles Approach to Noncollinear Magnetism: Towards Spin Dynamics

    Sharma, S., Dewhurst, J. K., Draxl, C., Kurth, S., Helbig, N., Pittalis, S., Shallcross, S., Nordström, L. & Gross, E. K. U., 2007, In: Physical review letters. 98, p. 196405-196405

    Research output: Contribution to journal › Article › Research › peer-review

  88. Published

    Importance of Van Der Waals Interaction for Organic Molecule-Metal Junctions: Adsorption of Thiophene on Cu(110) as a Prototype

    Sony, P., Puschnig, P., Nabok, D. & Ambrosch-Draxl, C., 2007, In: Physical review letters. 99, p. 176401-176401

    Research output: Contribution to journal › Article › Research › peer-review

  89. Published

    Intra- and Intermolecular Band Dispersion in an Organic Crystal

    Koller, G., Berkebile, S., Oehzelt, M., Puschnig, P., Draxl, C., Netzer, F. P. & Ramsey, M. G., 2007, In: Science. p. 351-355

    Research output: Contribution to journal › Article › Research › peer-review

  90. Published

    Zone center phonons in NaV2O5: A comprehensive ab-initio study including Raman spectra and electron-phonon interaction

    Spitaler, J., Sherman, E. Y. & Ambrosch-Draxl, C., 2007, In: Physical review : B, Condensed matter and materials physics. 75, p. 014302-1-014302-13

    Research output: Contribution to journal › Article › Research › peer-review

  91. 2006
  92. Published

    Ab-initio study on the exciton binding energies in organic semiconductors

    Hummer, K., Ambrosch-Draxl, C., Puschnig, P. & Sagmeister, S., 2006, In: Modern physics letters / B. 20, p. 261-280

    Research output: Contribution to journal › Article › Research › peer-review

  93. Published

    Atomistic Modelling of Optical Properties of Thin Films

    Puschnig, P. & Ambrosch-Draxl, C., 2006, In: Advanced engineering materials. 8, p. 1151-1155

    Research output: Contribution to journal › Article › Research › peer-review

  94. Published

    DFTEM 2006 – bringing together two communities

    Luitz, J., Hébert, C., Weinmeier, K., Blaha, P., Ambrosch-Draxl, C. & Schattschneider, P., 2006, Proceedings of the International Conference on DFT and Transmission Electron Microscopy. p. 21-23

    Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research

  95. Published

    Excitonic effects in molecular crystals built up by small organic molecules

    Ambrosch-Draxl, C., Hummer, K., Sagmeister, S. & Puschnig, P., 2006, In: Journal of chemical physics (The journal of chemical physics). 325, p. 3-8

    Research output: Contribution to journal › Article › Research › peer-review

  96. Published

    Inhomogeneity effects in oxygen doped HgBa2CuO4

    Ambrosch-Draxl, C., 2006, In: Physical review : B, Condensed matter and materials physics. 74, p. 024503-024509

    Research output: Contribution to journal › Article › Research › peer-review

  97. Published

    Linear and non-linear optical properties of Li under pressure

    Alonso, R. E., Sharma, S., Draxl, C., Rodriguez, C. O. & Christensen, N. E., 2006, In: Physics reviews. p. 064101-1-064101-8

    Research output: Contribution to journal › Article › Research › peer-review

  98. Published

    Linear optical properties of solids within the full-potential linearized augmented planewave method

    Ambrosch-Draxl, C. & Sofo, J. O., 2006, In: Computer physics communications. 175, p. 1-13

    Research output: Contribution to journal › Article › Research › peer-review

  99. Published

    Phase transition and electronic properties of fluorene: A joint experimental and theoretical high pressure study

    Heimel, G., Hummer, H., Draxl, C., Chunwachirasiri,, W., Winokur,, M. J., Han, M., Oehzelt, M., Aichholzer, A. & Resel, R., 2006, In: Physical review : B, Condensed matter and materials physics. p. 024109-1-024109-13

    Research output: Contribution to journal › Article › Research › peer-review

  100. Published

    The puzzling Hg family revisited: a comprehensive study based on density functional theory

    Ambrosch-Draxl, C., 2006, In: Iranian journal of physics research (IJPR). 6, p. 103-116

    Research output: Contribution to journal › Article › Research › peer-review

  101. 2005
  102. Published

    Ab-initio study of excitonic effects in conventional and organic semiconductors

    Hummer, K., Draxl, C., Bussi, G., Ruini, A., Caldas, M. J., Molinari, E., Laskowski, R. & Christensen, N. E., 2005, In: Physica status solidi / B. 242, p. 1754-1754

    Research output: Contribution to journal › Article › Research › peer-review

  103. Published

    Ab-initio study of excitons in GaN

    Laskowski, R., Christensen, N. E., Santi, G. & Draxl, C., 2005, In: Physical review : B, Condensed matter and materials physics. 72, p. 035204-1-035204-8

    Research output: Contribution to journal › Article › Research › peer-review

  104. Published

    All-Electron Exact Exchange Treatment of Semiconductors: Effect of Core-Valence Interaction on Band-Gap and d-Band Position

    Sharma, S., Dehwurst, J. K. & Draxl, C., 2005, In: Physical review letters. 95, p. 136402-136402

    Research output: Contribution to journal › Article › Research › peer-review

  105. Published

    Electronic properties of oligoacenes from first principles

    Hummer, K. & Draxl, C., 2005, In: Physics reviews. 72, p. 205205-1-205205-10

    Research output: Contribution to journal › Article › Research › peer-review

  106. Published

    Fermi-surface-induced lattice distortion in NbTe2

    Battaglia, C., Cercellier, H., Clerc, F., Despont, L., Garnier, M. G., Koitzsch, C., Aebi, P., Berger, H., Làszlò, F. & Draxl, C., 2005, In: Physics reviews. 72, p. 195114,1-195114-10

    Research output: Contribution to journal › Article › Research › peer-review

  107. Published

    Influence of pressure on the structure and electronic properties of the layered superconductor Y2C2I2

    Ahn, K., Kremer, R., Simon, A., Marshall, W. G., Puschnig, P. & Ambrosch-Draxl, C., 2005, In: Journal of physics (Condensed matter). 17, p. S3121-S3130

    Research output: Contribution to journal › Article › Research › peer-review

  108. Published

    Oligoacene exciton binding energies: Their dependence on molecular size

    Hummer, K. & Draxl, C., 2005, In: Physical review : B, Condensed matter and materials physics. 71, p. 081202-1-081202-4

    Research output: Contribution to journal › Article › Research › peer-review

  109. 2004
  110. Published

    Augmented Planewave Methods

    Ambrosch-Draxl, C., 2004, In: Physica scripta. T109, p. 48-48

    Research output: Contribution to journal › Article › Research › peer-review

  111. Published

    Charge ordering in quarter-filled ladder systems coupled to the lattice

    Aichhorn, M., Hohenadler, M., Sherman, E. Y., Spitaler, J., Draxl, C. & Evertz, H. G., 2004, In: Physica status solidi / B. 69, p. 245108-1-245108-11

    Research output: Contribution to journal › Article › Research › peer-review

  112. Published

    DFT beyond the Ground State

    Ambrosch-Draxl, C., 2004, Proceedings of the International Summerschool, Physica Skrpta. p. 9-39

    Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research

  113. Published

    Excitonic effects in anthracene under high pressure

    Hummer, K., Puschnig, P. & Draxl, C., 2004, In: Physica scripta. T109, p. 152-152

    Research output: Contribution to journal › Article › Research › peer-review

  114. Published

    Fermi Surface Topology of Rare Earth Dihydrides

    Koitzsch, C., Hayoz, J., Bovet, M., Clerc, F., Despont, L., Draxl, C. & Aebi, P., 2004, In: Physical review : B, Condensed matter and materials physics. 70, p. 165114-1-165114-10

    Research output: Contribution to journal › Article › Research › peer-review

  115. Published

    First-principles calculation of hot-electron scattering in metals

    Ladstädter, F., Hohenester, U., Puschnig, P. & Draxl, C., 2004, In: Physical review : B, Condensed matter and materials physics. 70, p. 235125-1-235125-10

    Research output: Contribution to journal › Article › Research › peer-review

  116. Published

    First-principles study of Hg-based cuprates under pressure

    Thonhauser, T., Auer, H., Sherman, E. Y. & Draxl, C., 2004, In: Physical review : B, Condensed matter and materials physics. 69, p. 104508-1-104508-6

    Research output: Contribution to journal › Article › Research › peer-review

  117. Published

    First-principles study of the normal state electronic properties of the Bi2Sr2CaCu2O8 cuprate superconductor

    Bellini, V., Manghi, F. & Draxl, C., 2004, In: Materials science and engineering C (Biomimetic and supramolecular systems). 23, p. 855-855

    Research output: Contribution to journal › Article › Research › peer-review

  118. Published

    First-principles study on the creation of holes in high Tc cuprates

    Ambrosch-Draxl, C., Sherman, E. Y., Auer, H. & Thonhauser, T., 2004, In: Physica status solidi / A. 142, p. 1199 -1199

    Research output: Contribution to journal › Article › Research › peer-review

  119. Published

    Hole doping and inhomogeneous charge distribution in high Tc cuprates investigated from first principles

    Ambrosch-Draxl, C., Sherman, E. Y., Auer, H. & Thonhauser, T., 2004, In: Journal of superconductivity. 17, p. 215-215

    Research output: Contribution to journal › Article › Research › peer-review

  120. Published

    Lithiation of InSb and Cu2Sb: a theoretical investigation

    Sharma,, S., Dewhurst, J. K. & Draxl, C., 2004, In: Physical review : B, Condensed matter and materials physics. 70, p. 104110-1-104110-5

    Research output: Contribution to journal › Article › Research › peer-review

  121. Published

    On the Lowest Optical Excitations in Molecular Crystals: Bound Excitons versus Free Electron-Hole Pairs in Anthracene

    Hummer, K., Puschnig, P. & Draxl, C., 2004, In: Physical review letters. 92, p. 147402-1-147402-4

    Research output: Contribution to journal › Article › Research › peer-review

  122. Published

    Optical properties and Raman scattering of vanadium ladder compounds

    Spitaler, J., Sherman, E. Y., Ambrosch-Draxl, C. & Evertz, H. G., 2004, In: Physica scripta. T109, p. 159-159

    Research output: Contribution to journal › Article › Research › peer-review

  123. Published

    Optical properties, lattice dynamics, and Raman scattering of vanadium ladder compounds

    Spitaler, J., Sherman, E. Y., Ambrosch-Draxl, C. & Evertz, H. G., 2004, In: Physical review : B, Condensed matter and materials physics. 70, p. 125107-125107

    Research output: Contribution to journal › Article › Research › peer-review

  124. Published

    Pressure-Induced Hole Doping of the Hg-Based Cuprate Superconductors

    Ambrosch-Draxl, C., Sherman, E. Y., Auer, H. & Thonhauser, T., 2004, In: Physical review letters. 92, p. 187004-1-187004-4

    Research output: Contribution to journal › Article › Research › peer-review

  125. Published

    Raman scattering of vanadium ladder compounds from first principles

    Spitaler, J., Sherman, E. Y. & Draxl, C., 2004, In: Physica status solidi / B. 1, p. 3146-3146

    Research output: Contribution to journal › Article › Research › peer-review

  126. Published

    Second-harmomic optical response from first-principles

    Sharma, S. & Draxl, C., 2004, In: Physica scripta. T109, p. 128-128

    Research output: Contribution to journal › Article › Research › peer-review

  127. Published

    Structure optimization effects on the electronic properties of Bi2Sr2CaCu2O8

    Bellini, V., Manghi, F., Draxl, C. & Thonhauser, T., 2004, In: Physical review : B, Condensed matter and materials physics. 9, p. 184508-1-184508-8

    Research output: Contribution to journal › Article › Research › peer-review

  128. 2003
  129. Published

    Ab-initio study of anthracene under high pressure

    Hummer, K., Puschnig, P. & Draxl, C., 2003, In: Physical review : B, Condensed matter and materials physics. 67, p. 184105-1-184105-7

    Research output: Contribution to journal › Article › Research › peer-review

  130. Published

    Accurate hot-electron lifetimes in metals: A combined ab-initio calculation and ballistic electron-emission-spectroscopy analysis

    Ladstädter, F., De Pablos, P. F., Hohenester, U., Puschnig, P., Draxl, C., De Andres, P. L., Garcia-Vidal, F. J. & Flores, F., 2003, In: Physical review : B, Condensed matter and materials physics. 68, p. 085107-1-085107-5

    Research output: Contribution to journal › Article › Research › peer-review

  131. Published

    Ballistic Electron Emission Spectroscopy Used as a Tool for Determining Accurate Hot-Electron Lifetimes in Metals

    De Pablos, P. F., De Andres, P. L., Ladstädter, F., Hohenester, U., Puschnig, P., Draxl, C., Garcia-Vidal, F. J. & Flores, F., 2003, Scanning tunnelling microscopy/spectroscopy and related techniques: 12th International Conference STM'03. p. 829 836 p. (AIP Conference Proceedings; vol. 696).

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  132. Published

    Bonding and physical properties of the scheelite type materials AgReO4 and NaReO4

    Spitaler, J., Ambrosch-Draxl, C., Nachbauer, E., Belaj, F., Gomm, H. & Netzer, F., 2003, In: Physical review : B, Condensed matter and materials physics. 67, p. 115127-115127

    Research output: Contribution to journal › Article › Research › peer-review

  133. Published

    Calculated Optical Absorption of Anthracene under High Pressure

    Hummer, K., Puschnig, P., Draxl, C., Oehzelt, M. & Resel, R., 2003, In: Synthetic Metals. 137, p. 935-936

    Research output: Contribution to journal › Article › Research › peer-review

  134. Published

    Chain-length-dependent intermolecular packing in polyphenylenes: a high pressure study

    Heimel, G., Puschnig, P., Oehzelt, M., Hummer, K., Koppelhuber-Bitschnau, B., Porsch, F., Draxl, C. & Resel, R., 2003, In: Journal of physics (Condensed matter). p. 3375-3375

    Research output: Contribution to journal › Article › Research › peer-review

  135. Published

    Doping Dependence of the Electronic Structure and the Raman-active Modes in La2-xBaxCuO4

    Thonhauser, T. & Draxl, C., 2003, In: Physical review : B, Condensed matter and materials physics. 67, p. 134508-1-134508-7

    Research output: Contribution to journal › Article › Research › peer-review

  136. Published

    Doping induced charge redistribution in the high temperature superconductor HgBa2CuO4+d

    Ambrosch-Draxl, C., Süle, P., Auer, H. & Sherman, E. Y., 2003, In: Physical review : B, Condensed matter and materials physics. 67, p. 100505-1-100505-4

    Research output: Contribution to journal › Article › Research › peer-review

  137. Published

    Electronic, optical, and structural properties of oligophenylene molecular crystals under high pressure: An ab-initio investigation

    Puschnig, P., Hummer, K., Ambrosch-Draxl, C., Heimel, G., Oehzelt, M. & Resel, R., 2003, In: Physical review : B, Condensed matter and materials physics. 67, p. 235321-1-235321-7

    Research output: Contribution to journal › Article › Research › peer-review

  138. Published

    Excitonic effects in 3D-polyacetylene

    Puschnig, P. & Ambrosch-Draxl, C., 2003, In: Synthetic Metals. 135-136, p. 415-416

    Research output: Contribution to journal › Article › Research › peer-review

  139. Published

    First-principles Calculation of Superconductivity in Hole-doped LiBC: Tc=65 K

    Dewhurst, J. K., Sharma, S., Draxl, C. & Johansson, B., 2003, In: Physical review : B, Condensed matter and materials physics. 68, p. 020504-1-020504-4

    Research output: Contribution to journal › Article › Research › peer-review

  140. Published

    High Pressure X-ray Study on Anthracene

    Oehzelt, M., Heimel, G., Resel, R., Puschnig, P., Hummer, K., Draxl, C., Takemura, K. & Nakayama, A., 2003, In: Journal of chemical physics (The journal of chemical physics). p. 1078-1078

    Research output: Contribution to journal › Article › Research › peer-review

  141. Published

    Linear and second-order optical response of III-V mono-layer superlattices

    Sharma, S., Dewhurst, J. K. & Draxl, C., 2003, In: Physical review : B, Condensed matter and materials physics. 67, p. 165332-1-165332-9

    Research output: Contribution to journal › Article › Research › peer-review

  142. Published

    Optical Response of Solid CO2 as a Tool for the Determination of the High Pressure Phase

    Sharma, S., Dewhurst, J. K. & Draxl, C., 2003, In: Physical review : B, Condensed matter and materials physics. p. 014111-1-014111-4

    Research output: Contribution to journal › Article › Research › peer-review

  143. Published

    Raman- and infrared-active phonons in superconducting and nonsuperconducting rare-earth transition-metal borocarbides from full-potential calculations

    Ravindran, P., Kjekshus, A., Fjellvåg, H., Puschnig, P., Draxl, C., Nordström, L. & Johansson, B., 2003, In: Physical review : B, Condensed matter and materials physics. 67, p. 104507-1-104507-11

    Research output: Contribution to journal › Article › Research › peer-review

  144. Published

    Transport Properties from First Principles

    Scheidemantel, T. J., Draxl, C., Thonhauser, T., Badding, J. V. & Sofo, J. O., 2003, In: Physical review : B, Condensed matter and materials physics. 68, p. 125210-1-125210-6

    Research output: Contribution to journal › Article › Research › peer-review

  145. Published

    X-ray diffraction study of anthracene under high pressure

    Oehzelt, M., Resel, R., Hummer, K., Puschnig, P., Draxl, C. & Nakayama, A., 2003, In: Synthetic Metals. 137, p. 913-914

    Research output: Contribution to journal › Article › Research › peer-review

  146. 2002
  147. Published

    High pressure studies on the optical and electronic properties of para-terphenyl

    Puschnig, P., Heimel, G., Weinmeier, K., Resel, R. & Ambrosch-Draxl, C., 2002, In: High pressure research. 22, p. 105-105

    Research output: Contribution to journal › Article › Research › peer-review

  148. Published

    Interchain interaction and Davydov splitting in polythiophene crystals: an ab initio approach

    Bussi, G., Ruini, A., Molinari, E., Caldas, M. J., Puschnig, P. & Draxl, C., 2002, In: Applied physics letters. 80, p. 4118-4118

    Research output: Contribution to journal › Article › Research › peer-review

  149. Published

    Linear-response theory for the calculation of electron-phonon coupling within the LAPW method

    Ambrosch-Draxl, C., Kouba, R., Taga, A., Johansson, B. & Nordström, L., 2002

    Research output: Non-textual form › Web publication/site › Research

  150. Published

    Optical absorption spectra of semiconductors and insulators including electron-hole correlations:

    Puschnig, P. & Draxl, C., 2002, In: Physical review : B, Condensed matter and materials physics. 66, p. 165105-1-165105-9

    Research output: Contribution to journal › Article › Research › peer-review

  151. Published

    Probing electron-phonon coupling in high Tc superconductors by the site-selective isotope effect

    Sherman, E. Y. & Draxl, C., 2002, In: European physical journal B, Condensed matter physics : EPJ B. 26, p. 323-323

    Research output: Contribution to journal › Article › Research › peer-review

  152. Published

    Raman scattering in YBa2Cu3O7: a comprehensive theoretical study in comparison with experiments

    Ambrosch-Draxl, C., Auer, H., Kouba, R., Sherman, E. Y., Knoll, P. & Mayer, M., 2002, In: Physical review : B, Condensed matter and materials physics. 65, p. 064501-1-064501-9

    Research output: Contribution to journal › Article › Research › peer-review

  153. Published

    Resonant electronic Raman scattering in high Tc superconductors

    Sherman, E. Y., Draxl, C. & Misochko, O. V., 2002, In: Physical review : B, Condensed matter and materials physics. 65, p. 140510-1-140510-4

    Research output: Contribution to journal › Article › Research › peer-review

  154. Published

    Stress and Pressure within the Linearized-Augmented Plane-Wave Method

    Thonhauser, T., Draxl, C. & Singh, D. J., 2002, In: Solid state communications. 124, p. 275-275

    Research output: Contribution to journal › Article › Research › peer-review

  155. Published

    Structural properties of anthracene under high pressure

    Oehzelt, M., Weinmeier, K., Heimel, G., Puschnig, P., Resel, R., Draxl, C., Porsch, F. & Nakayama, A., 2002, In: High pressure research. 22, p. 343-343

    Research output: Contribution to journal › Article › Research › peer-review

  156. Published

    Suppression of Electron-Hole Correlations in 3D Polymer Materials

    Puschnig, P. & Ambrosch-Draxl, C., 2002, In: Physical review letters. 89, p. 056405-1-056405-4

    Research output: Contribution to journal › Article › Research › peer-review

  157. Published

    The electronic structure of CrO2 as deduced from its magneto-optical Kerr spectra

    Kunes, J., Novàk, P., Oppeneer, P. M., König, C., Rüdiger, U., Güntherodt, G. & Draxl, C., 2002, In: Physical review : B, Condensed matter and materials physics. 65, p. 165105-1-165105-9

    Research output: Contribution to journal › Article › Research › peer-review

  158. 2001
  159. Published

    Ab-initio study on the inter-molecular interactions in polythiophene

    Puschnig, P. & Ambrosch-Draxl, C., 2001, In: Synthetic Metals. 119, p. 245-246

    Research output: Contribution to journal › Article › Research › peer-review

  160. Published

    Charge kinks as Raman scatterers in quater-filled ladders

    Sherman, E. Y., Draxl, C., Lemmens, P., Güntherodt, G. & Loosdrecht, P. H. M., 2001, In: Physical review : B, Condensed matter and materials physics. 63, p. 224305-224305

    Research output: Contribution to journal › Article › Research › peer-review

  161. Published

    Doping effects on the electronic and structural properties of poly(para-phenylene) investigated from first principles

    Ambrosch-Draxl, C., Puschnig, P., Zojer, E. & Leising, G., 2001, In: Synthetic Metals. 119, p. 211-212

    Research output: Contribution to journal › Article › Research › peer-review

  162. Published

    Electronic properties and Raman spectra of rare-earth carbide halides investigated from first principles

    Puschnig, P., Ambrosch-Draxl, C., Henn, R. W. & Simon, A., 2001, In: Physical review : B, Condensed matter and materials physics. 64, p. 024519-1-024519-9

    Research output: Contribution to journal › Article › Research › peer-review

  163. Published

    High Pressure Raman Studies on the Structural Conformation of Oligophenyls

    Heimel, G., Puschnig, P., Cai, Q., Martin, C., Zojer, E., Graupner, W., Chandrasekhar, M., Chandrasekhar, H. R., Draxl, C. & Leising, G., 2001, In: Synthetic Metals. 116, p. 163-166

    Research output: Contribution to journal › Article › Research › peer-review

  164. Published

    High pressure studies of polyaromatic molecular crystals: optical and electronic properties from first principles

    Weinmeier, K., Puschnig, P., Draxl, C., Heimel, G., Zojer, E. & Resel, R., 2001, Materials Research Society symposium proceedings. Vol. 665. p. C8.20.1-C8.20.1

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  165. Published

    On the structure of oligophenyls

    Heimel, G., Cai, Q., Martin, C., Puschnig, P., Graupner, W., Draxl, C., Chandrasekhar, M. & Leising, G., 2001, In: Synthetic Metals. 119, p. 371-372

    Research output: Contribution to journal › Article › Research › peer-review

  166. Published

    Phonons and electron-phonon interaction by linear-response theory within the full-potential linearized augmented planewave method

    Kouba, R., Taga, A., Draxl, C., Nordström, L. & Johansson, B., 2001, In: Physical review : B, Condensed matter and materials physics. 64, p. 184306-1-184306-9

    Research output: Contribution to journal › Article › Research › peer-review

  167. Published

    Pressure Studies on the Intermolecular Interactions in Biphenyl

    Puschnig, P., Ambrosch-Draxl, C., Heimel, G., Zojer, E., Resel, R., Leising, G., Kriechbaum, M. & Graupner, W., 2001, In: Synthetic Metals. 116, p. 327-331

    Research output: Contribution to journal › Article › Research › peer-review

  168. Published

    Role of electron-electron correlation in valence states of YBa2Cu3O7: low energy excitations and Fermi surface

    Monastra, S., Manghi, F. & Draxl, C., 2001, In: Physical review : B, Condensed matter and materials physics. 64, p. 020507-1-020507-4

    Research output: Contribution to journal › Article › Research › peer-review

  169. Published

    Structural properties of conjugated molecular crystals under high pressure

    Heimel, G., Zojer, E., Resel, R., Puschnig, P., Weinmeier, K. & Draxl, C., 2001, 2001 MRS Spring Meeting - Symposium C : Electronic, Optical and Optoelectronic Polymers and Oligomers. p. C5.8.1.-C5.8.1. (MRS online proceedings library; vol. 665).

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  170. 2000
  171. Published

    Ab-initio calculations of Raman efficiencies

    Ambrosch-Draxl, C., Sherman, E. Y. & Knoll, P., 2000, Proc. of the 17th Int. Conference on Raman Spectroscopy. p. 128-128

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  172. Published

    Effect of Ba-Doping on Zone Boundary Phonons in La2Cu04

    Thonhauser, T. & Draxl, C., 2000, In: Physica C: Superconductivity and its applications. 341-348, p. 281-281

    Research output: Contribution to journal › Article › Research › peer-review

  173. Published

    Electronic structure and ferroelectricity in SrBi2Ta2O9

    Stachiotti, M. G., Rodriguez, C. O., Draxl, C. & Christensen, N. E., 2000, In: Physical review : B, Condensed matter and materials physics. 61, p. 14434-14439

    Research output: Contribution to journal › Article › Research › peer-review

  174. Published

    Electronic Structure and Optical Properties of ThPd3 and UPd3

    Nautiyal, T., Auluck, S., Blaha, P. & Draxl, C., 2000, In: Physical review : B, Condensed matter and materials physics. 62, p. 15547-15552

    Research output: Contribution to journal › Article › Research › peer-review

  175. Published

    First-principles investigation of SrBi2Ta2O9.

    Stachiotti, M. G., Rodriguez, C. O., Draxl, C. & Christensen, N. E., 2000, In: Ferroelectrics. 237, p. 49-49

    Research output: Contribution to journal › Article › Research › peer-review

  176. Published

    First-principles investigations of structural properties, phonons, and vacancy ordering in YBa2Cu307-x.

    Kouba, R., Draxl, C., Korzhavyi, P. A. & Johansson, B., 2000, Proceedings of the First Regional Conference on Magnetic and Superconducting Materials: (MSM-99) ; Tehran, Iran ; 27 - 30 September 1999 . p. 259-266

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  177. Published

    First-Principles Raman Studies on Rare-Earth Carbide Halides

    Puschnig, P. & Ambrosch-Draxl, C., 2000, In: Physica C: Superconductivity and its applications. 341-348, p. 2261-2262

    Research output: Contribution to journal › Article › Research › peer-review

  178. Published

    First Principles Raman Studies on YBa2Cu307

    Auer, H., Kouba, R. & Draxl, C., 2000, In: Physica C: Superconductivity and its applications. 341-348, p. 2245-2245

    Research output: Contribution to journal › Article › Research › peer-review

  179. Published

    First-Principles Study of Oxygen Ordering in YBa2Cu3O7-x

    Ambrosch-Draxl, C., Johansson, B. & Korzhavyi, P. A., 2000, In: Physica C: Superconductivity and its applications. 341-348, p. 1997-1997

    Research output: Contribution to journal › Article › Research › peer-review

  180. Published

    Geometry Dependent Electronic Properties of Highly Fluorescent Conjugated Molecules.

    Yang, S.-C., Graupner, W., Guha, S., Puschnig, P., Martin, C., Chandrasekhar, H. R., Chandrasekhar, M., Leising, G. & Draxl, C., 2000, In: Physical review letters. 85, p. 2388-2391

    Research output: Contribution to journal › Article › Research › peer-review

  181. Published

    Multiband electron-phonon coupling in the cuprates: phonon Raman scattering and charge fluctuations

    Sherman, E. Y. & Draxl, C., 2000, In: Physical review : B, Condensed matter and materials physics. 62, p. 9713-9720

    Research output: Contribution to journal › Article › Research › peer-review

  182. Published

    Organische Werkstoffe für die Optoelektronik

    Ambrosch-Draxl, C., Leising, G. & Zenz, C., 2000, In: Physik in unserer Zeit. 31, p. 209-209

    Research output: Contribution to journal › Article › Research › peer-review

  183. Published

    Raman Intensity in HTSC: Role of the States Near the Fermi Surface

    Sherman, E. Y. & Draxl, C., 2000, In: Physica C: Superconductivity and its applications. 341-348, p. 2267-2267

    Research output: Contribution to journal › Article › Research › peer-review

  184. Published

    Resonant electronic Raman scattering in cuprate planes

    Sherman, E. Y. & Draxl, C., 2000, In: Solid state communications. 115, p. 669-669

    Research output: Contribution to journal › Article › Research › peer-review

  185. Published

    Resonant Raman scattering in the superconducting cuprates: frozen-phonon versus perturbational approach

    Sherman, E. Y. & Draxl, C., 2000, In: European physical journal B, Condensed matter physics : EPJ B. 16, p. 251-259

    Research output: Contribution to journal › Article › Research › peer-review

  186. Published

    Structure, morphology and optical properties of highly ordered films of para-sexiphenyl

    Zojer, E., Koch, N., Puschnig, P., Meghdadi, F., Niko, A., Resel, R., Draxl, C., Knupfer, M., Fink, J., Brèdas, J. L. & Leising, G., 2000, In: Physical review : B, Condensed matter and materials physics. 61, p. 16538-16549

    Research output: Contribution to journal › Article › Research › peer-review

  187. Published

    Theory of Isotope Effects in Raman Spectra of YBa2Cu307

    Auer, H., Sherman, E. Y., Draxl, C. & Kouba, R., 2000, In: Physica C: Superconductivity and its applications. 341-348, p. 2247-2247

    Research output: Contribution to journal › Article › Research › peer-review

  188. 1999
  189. Published

    Ab initio study of the vacancy ordering in YBa2Cu307-x

    Korzhavyi, P. A., Draxl, C. & Johansson, B., 1999, In: Journal of low temperature physics. 117, p. 395-400

    Research output: Contribution to journal › Article › Research › peer-review

  190. Published

    Calculated optical properties of PPP oligomers

    Puschnig, P. & Ambrosch-Draxl, C., 1999, In: Synthetic Metals. 101, p. 673-673

    Research output: Contribution to journal › Article › Research › peer-review

  191. Published

    Density functional study for the oligomers of poly(para-phenylene): band structures and dielectric tensors.

    Puschnig, P. & Ambrosch-Draxl, C., 1999, In: Physical review : B, Condensed matter and materials physics. 60, p. 7891-7898

    Research output: Contribution to journal › Article › Research › peer-review

  192. Published

    Electronic properties of PPP oligomers investigated from first-principles

    Ambrosch-Draxl, C. & Puschnig, P., 1999, In: Synthetic Metals. 101, p. 671-671

    Research output: Contribution to journal › Article › Research › peer-review

  193. Published

    Electronic structure of 1T-TiSe.

    Sharma, S., Nautiyal, T., Singh, G. S., Auluck, S., Blaha, P. & Draxl, C., 1999, In: Physical review : B, Condensed matter and materials physics. 59, p. 14833-14836

    Research output: Contribution to journal › Article › Research › peer-review

  194. Published

    Frauen in der Physik: Die Österreichische Situation

    Ambrosch-Draxl, C., Stadler, H., Herz, B. & Ritsch-Marte, M., 1999, Innovationen. 2: Standpunkte feministischer Forschung und Lehre. Vol. 9/2. p. 393-393 (Materialien zur Förderung von Frauen in der Wissenschaft; vol. 9, no. 2).

    Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research

  195. Published

    Geometry dependent absorption and emission of para-hexaphenyl

    Niko, A., Zojer, E., Meghdadi, F., Draxl, C. & Leising, G., 1999, In: Synthetic Metals. 101, p. 662-662

    Research output: Contribution to journal › Article › Research › peer-review

  196. Published

    Influence of Molecular Geometry on the Photoexcitations of Highly Emissive Organic Semiconductors

    Yang, S.-C., Graupner, W., Guha, S., Puschnig, P., Martin, C., Chandrasekhar, H. R., Chandrasekhar, M., Leising, G. & Draxl, C., 1999, Organic Light-Emitting Materials and Devices III. p. 26-37 (Proceedings / SPIE; vol. 3797).

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  197. Published

    Optical properties and band structure of of 2H-WSe2.

    Sharma, S., Draxl, C., Kahn, M. A., Blaha, P. & Auluck, S., 1999, In: Physical review : B, Condensed matter and materials physics. 60, p. 8610-8615

    Research output: Contribution to journal › Article › Research › peer-review

  198. Published

    Pressure study of crystal structure, phonons, and electronic properties of YBa2Cu307.

    Ambrosch-Draxl, C. & Kouba, R., 1999, In: Journal of low temperature physics. 117, p. 443-443

    Research output: Contribution to journal › Article › Research › peer-review

  199. Published

    Structure optimization of YBa2Cu307 and its influence on phonons and Fermi surface.

    Kouba, R., Draxl, C. & Zangger, B., 1999, In: Physical review : B, Condensed matter and materials physics. 60, p. 9321-9324

    Research output: Contribution to journal › Article › Research › peer-review

  200. Published

    Transport, optical and electronic properties of the half metal CrO2

    Mazin, I. I., Singh, D. J. & Draxl, C., 1999, In: Journal of applied physics. 85, p. 6220-6220

    Research output: Contribution to journal › Article › Research › peer-review

  201. Published

    Transport, optical and electronic properties of the half-metal CrO2

    Mazin, I. I., Singh, D. J. & Draxl, C., 1999, In: Physical review : B, Condensed matter and materials physics. 59, p. 411-418

    Research output: Contribution to journal › Article › Research › peer-review

  202. 1997
  203. Published

    Fermi surface analysis of YBa2Cu307 by full-potential LAPW calculations

    Zangger, B. & Draxl, C., 1997, In: Physica C: Superconductivity and its applications. 282-287, p. 1635-1635

    Research output: Contribution to journal › Article › Research › peer-review

  204. Published

    First-principles band-structure calculations as a tool for the quantitative interpretation of Raman spectra of high temperature superconductors

    Ambrosch-Draxl, C., Kouba, R. & Knoll, P., 1997, In: Zeitschrift für Physik B, Condensed matter. 104, p. 687-687

    Research output: Contribution to journal › Article › Research › peer-review

  205. Published

    Geometry effects on the electronic and optical properties of YBa2Cu307

    Zangger, B. & Draxl, C., 1997, In: Zeitschrift für Physik B, Condensed matter. 104, p. 779-779

    Research output: Contribution to journal › Article › Research › peer-review

  206. Published

    Investigation of A1g phonons in YBa2Cu307 by means of linearized-augmented-plane-wave atomic-force calculations

    Kouba, R. & Draxl, C., 1997, In: Physical review : B, Condensed matter and materials physics. 65, p. 14766-14770

    Research output: Contribution to journal › Article › Research › peer-review

  207. Published

    Theoretical investigations of structural and vibronic properties of YBa2Cu307 by first-principles atomic-force calculations

    Kouba, R. & Draxl, C., 1997, In: Physica C: Superconductivity and its applications. 282-287, p. 1637-1637

    Research output: Contribution to journal › Article › Research › peer-review

  208. Published

    Volume dependence of the A1g phonons in YBa2Cu307

    Kouba, R. & Draxl, C., 1997, In: Zeitschrift für Physik B, Condensed matter. 104, p. 687-687

    Research output: Contribution to journal › Article › Research › peer-review

  209. 1996
  210. Published

    A1g phonons in YBa2Cu307 by first-principles atomic-force calculations

    Kouba, R., Abt, R. & Draxl, C., 1996, In: Cechoslovackij fiziceskij zurnal = Czechoslovak journal of physics. 46, 2, p. 923-923

    Research output: Contribution to journal › Article › Research › peer-review

  211. Published

    Dear Sir,...

    Ambrosch-Draxl, C. & Ritsch-Marte, M., 1996, In: Physikalische Blätter. 52, p. 90-90

    Research output: Contribution to journal › Article › Research › peer-review

  212. Published

    Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN

    Kohler, B., Wilke, S., Scheffler, M., Kouba, R. & Draxl, C., 1996, In: Computer physics communications. 94, p. 31-47

    Research output: Contribution to journal › Article › Research › peer-review

  213. Published

    Optical Absorbance of Oriented Thin Films

    Niko, A., Meghdadi, F., Draxl, C., Vogl, P. & Leising, G., 1996, In: Synthetic Metals. 76, p. 177-177

    Research output: Contribution to journal › Article › Research › peer-review

  214. Published

    Optical properties of Poly(p-phenylene-vinylene) from first-principles calculations

    Ambrosch-Draxl, C. & Abt, R., 1996, In: Synthetic Metals. 85, p. 1099-1099

    Research output: Contribution to journal › Article › Research › peer-review

  215. 1995
  216. Published

    Electronic properties of YBa2Cu306.5 compared to YBa2Cu307 in Anharmonic Properties of High-Tc Cuprates

    Abt, R., Kouba, R. & Draxl, C., 1995, Proceedings of the International Workshop on Anharmonic Properties of High-Tc Cuprates . p. 236-239

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  217. Published

    First principles studies of structural and optical properties of poly(para-phenylene)

    Ambrosch-Draxl, C., Majewski, J. A., Vogl, P. & Leising, G., 1995, In: Physical review : B, Condensed matter and materials physics. 51, p. 9668-9676

    Research output: Contribution to journal › Article › Research › peer-review

  218. Published

    Optical and electronic properties of poly(para-phenylene) by first principles calculations and experimental results

    Ambrosch-Draxl, C., Majewski, J. A., Vogl, P., Leising, G., Abt, R. & Aichholzer, A., 1995, In: Synthetic Metals. 69, p. 411-414

    Research output: Contribution to journal › Article › Research › peer-review

  219. Published

    Raman scattering of atomic vibrations in anharmonic potentials

    Knoll, P. & Draxl, C., 1995, Proceedings of the International Workshop on Anharmonic Properties of High-Tc Cuprates . p. 236-239

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  220. Published

    The role of the apex oxygen for the electronic properties of YBa2Cu307 and its relation to Raman scattering in Anharmonic Properties of High-Tc Cuprates

    Ambrosch-Draxl, C., Abt, R. & Knoll, P., 1995, Proceedings of the International Workshop on Anharmonic Properties of High-Tc Cuprates . p. 236-239

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  221. 1994
  222. Published

    Ab-initio calculation of fundamental and overtrone Raman-spectra Proceedings of the XIV.International Conference of Raman Spectroscopy

    Ambrosch-Draxl, C., Knoll, P., Abt, R., Mayer, M. & Holzinger-Schweiger, E., 1994, Proceedings of the Fourteenth International Conference on Raman Spectroscopy : 22 - 26 August 1994, Hong Kong ; [ICORS Hong Kong ’94 ; silver jubilee] . Chichester, Vol. Erg.-Bd.. p. 95-96

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  223. Published

    Anharmonic effects related to the apical oxygen vibration in YBa2Cu307 by LAPW calculations Proceedings of the second international workshop on Phase separation in Cuprate Superconductors

    Ambrosch-Draxl, C., 1994, Phase separation in cuprate superconductors: proceedings of the Second International Workshop on "Phase Separation in Cuprate Superconductors. p. 360-364

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  224. Published

    Electronic and optical properties of the YBA2Cu306.5 ortho_II structure from density-functional calculations

    Ambrosch-Draxl, C., Kouba, R. & Abt, R., 1994, Proceedings of the NATO Advanced Study Insitute Physics and Materials Sciences of Hight Temperatur Superconductors.

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  225. Published

    Electronic structure of PrBa2Cu307 from LAPW band structure calculations

    Ambrosch-Draxl, C., Blaha, P. & Schwarz, K., 1994, In: Journal of physics (Condensed matter). 6, p. 2347-2356

    Research output: Contribution to journal › Article › Research › peer-review

  226. Published

    First principles calculation of the Raman spectrum related to the apical oxygen vibration in YBa2Cu307

    Knoll, P., Draxl, C., Mayer, M., Abt, R. & Holzinger-Schweiger, E., 1994, In: Physica C: Superconductivity and its applications. 235-240, p. 2117-2118

    Research output: Contribution to journal › Article › Research › peer-review

  227. Published

    Lattice dynamical potential of the apical oxygen in YBa2Cu307

    Ambrosch-Draxl, C. & Knoll, P., 1994, In: Physica B: Condensed Matter. 194-196, 2, p. 2091-2092

    Research output: Contribution to journal › Article › Research › peer-review

  228. Published

    Optical properties of YBa2Cu307-x determined from full potential LAPW calculations

    Ambrosch-Draxl, C., Abt, R. & Kouba, R., 1994, In: Physica C: Superconductivity and its applications. 235-240, p. 2119-2120

    Research output: Contribution to journal › Article › Research › peer-review

  229. Published

    Optical response of high temperature superconductors by full potential LAPW band structure calculations

    Abt, R., Draxl, C. & Knoll, P., 1994, In: Physica B: Condensed Matter. 194-196, 2, p. 1451-1452

    Research output: Contribution to journal › Article › Research › peer-review

  230. Published

    Raman scattering in YBA2CU3O7-x based on LAPW band -structure calculations

    Ambrosch-Draxl, C., 1994, Proceedings of the NATO Advanced Study Insitute Physics and Materials Sciences of Hight Temperatur Superconductors.

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  231. 1993
  232. Published

    Electric field gradient calculations for PrBa2Cu307

    Ambrosch-Draxl, C., Blaha, P. & Schwarz, K., 1993, Electronic Properties of High-Tc Superconductors: The Normal and the Superconducting State of High-Tc Materials. Springer, Vol. 113. p. 430-433 (Springer Series in Solid-State Sciences; vol. 113).

    Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research

  233. 1992
  234. Published

    Electronic structure of YBa2Cu408 compared to YBa2Cu307 in Physics and Materials Sciences of High Temperature Superconductors, II

    Ambrosch-Draxl, C., Blaha, P. & Schwarz, K., 1992, Physics and Materials Sciences of High Temperature Superconductors, II. p. 365-379 (NATO ASI series. E, Applied sciences; vol. 209).

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  235. 1991
  236. Published

    Electronic structure and electric-field gradients for YBa2Cu4O8 from density-functional calculations

    Ambrosch-Draxl, C., Blaha, P. & Schwarz, K., 1991, In: Physical review : B, Condensed matter and materials physics. 44, p. 5141-5147

    Research output: Contribution to journal › Article › Research › peer-review

  237. Published

    Local-Spin-Density Calculations of Antiferromagnetic YBa2Cu306 and La2Cu04

    Ambrosch-Draxl, C. & Schwarz, K., 1991, In: Solid state communications. 77, p. 45-48

    Research output: Contribution to journal › Article › Research › peer-review

  238. 1990
  239. Published

    Calculation of EFGs in high Tc superconductors

    Ambrosch-Draxl, C., Blaha, P. & Schwarz, K., 1990, In: Hyperfine interactions. 61, p. 1117-1120

    Research output: Contribution to journal › Article › Research › peer-review

  240. Published

    Charge distribution and electric field gradient calculations for YBa2Cu307-x

    Ambrosch-Draxl, C., Blaha, P. & Schwarz, K., 1990, Electronic Properties of High-Tc Superconductors and Related Compounds: Proceedings of the International Winter School, Kirchberg, Tyrol, March 3–10, 1990. Springer, Vol. 99. p. 338-342 (Springer Series in Solid-State Sciences; vol. 99).

    Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  241. Published

    Charge distribution and electric field gradients in YBa2Cu307 by band structure calculations

    Schwarz, K., Blaha, P. & Draxl, C., 1990, In: International Journal of Quantum Chemistry. 24, p. 339-347

    Research output: Contribution to journal › Article › Research › peer-review

  242. Published

    Charge distribution and electric field gradients in YBa2Cu307-x

    Schwarz, K., Draxl, C. & Blaha, P., 1990, In: Physical review : B, Condensed matter and materials physics. 42, p. 2051-2061

    Research output: Contribution to journal › Article › Research › peer-review

  243. 1989
  244. Published

    Calculation of the electric field gradient tensor from energy band structures

    Blaha, P., Sorantin, P., Draxl, C. & Schwarz, K., 1989, In: Hyperfine interactions. 51, p. 917-924

    Research output: Contribution to journal › Article › Research › peer-review

  245. Published

    Electric field gradient calculation for YBa2Cu307-x

    Ambrosch-Draxl, C., Blaha, P. & Schwarz, K., 1989, In: Physica C: Superconductivity and its applications. 162-164, p. 1353-1354

    Research output: Contribution to journal › Article › Research › peer-review

  246. Published

    Electric-field gradient calculations for YBa2Cu307-x

    Ambrosch-Draxl, C., Blaha, P. & Schwarz, K., 1989, In: Journal of physics (Condensed matter). 1, p. 4491-4496

    Research output: Contribution to journal › Article › Research › peer-review

  247. 1987
  248. Published

    Semiconductor superlattices in Voigt geometry

    Ambrosch-Draxl, C. & Kriechbaum, M., 1987, In: Zeitschrift für Physik B, Condensed matter. 67, p. 421-426

    Research output: Contribution to journal › Article › Research › peer-review

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