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Publication list for members of
E165 - Institute of Materials Chemistry
E165-TC (Theoretical chemistry)
as authors or essentially involved persons
Printed Original Contributions
2002 - 2002

17 records


Publications in Scientific Journals


  1. G.K.H. Madsen, P. Blaha, K. Schwarz:
    "On the existence of non-nuclear maxima in simple metals";
    Journal of Chemical Physics, 117 (2002), 17; 8030 - 8035.

  2. V.N. Strocov, R. Claessen, F. Aryasetiawan, P. Blaha, P.O. Nilsson:
    "Band- and k-dependent self-energy effects in the unoccupied and occupied quasiparticle band structure of Cu";
    Physical Review B, 66 (2002), 195104 - 195112.

  3. M. Divis, J. Rusz, G. Hilscher, H. Michor, P. Blaha, K. Schwarz:
    "First Principles Calculation of the Crystal Field Splitting in Rare Earth Borocarbides";
    Czechoslovak Journal of Physics, 52 (2002), 283 - 286.

    More information

  4. J. Schäfer, R. Claessen, E. Rotenberg, S.D. Kevan, P. Blaha, R.E. Thorne:
    "Peierls fluctuations in the electron system of a quasi-one-dimensional solid";
    Surface Review and Letters, 9 (2002), 1029 - 1033.

  5. T. Greber, W. Auwarter, M. Hoesch, G. Grad, P. Blaha, J. Osterwalder:
    "The fermi surface in a magnetic metal-insulator interface";
    Surface Review and Letters, 9 (2002), 1243 - 1247.

  6. V.N. Strocov, R. Claessen, H.I. Starnberg, P.O. Nilsson, G. Nicolay, S. Hüfner, P. Blaha, A. Kimura, A. Harasawa, S. Shin, A. Kakizaki:
    "Three-dimensional band mapping by combined very-low-energy electron diffraction and photoemission";
    Surface Review and Letters, 9 (2002), 1275 - 1280.

  7. V.N. Strocov, P.O. Nilsson, R. Claessen, F. Aryasetiawan, P. Blaha, J.M. Themlin, G. Nicolay, S. Hüfner:
    "Self-energy effects in the unoccupied electronic structure of Cu";
    Surface Review and Letters, 9 (2002), 1281 - 1285.

  8. D.J. Singh, P. Blaha, K. Schwarz, J.O. Sofo:
    "Electronic structure of the pyrochlore metals Cd2Os2O7 and Cd2Re2O7";
    Physical Review B, 65 (2002), 155109 - 155117.

  9. J. Schäfer, E. Rotenberg, S.D. Kevan, P. Blaha, R. Claessen, R.E. Thorne:
    "Electronic precursor states of the charge density wave in NbSe3";
    Physica B: Condensed Matter, 312-313 (2002), 650 - 652.

  10. K. Schwarz, P. Blaha, G.K.H. Madsen:
    "Electronic structure calculations of solids using the WIEN2k package for material sciences";
    Computer Physics Communications, 147 (2002), 71 - 76.

  11. G. Nicolay, F. Reinert, S. Hüfner, P. Blaha:
    "Spin-orbit splitting of the L-gap surface state on Au(111) and Ag(111)";
    Physical Review B, 65 (2002), 033407 - 033411.

  12. P. Ravindran, H. Fjellwag, A. Kjekshus, P. Blaha, K. Schwarz, J. Luitz:
    "Itinerant metamagnetism amd possible spin transition in LaCoO3 by temperature/hole doping";
    Journal of Applied Physics, 91 (2002), 1; 291 - 303.

  13. R. Claessen, M. Sing, U. Schwingenschlögl, P. Blaha, M. Dressel, C.S. Jacobsen:
    "Spectroscopic signatures of spin-charge separation in the quasi-one-dimensional organic conductor TTF-TCNQ";
    Physical Review Letters, 88 (2002), 9; 096402 - 096405.

  14. L.A. Terrazos, H.M. Petrilli, M. Marszalek, H. Saitovitch, P.R.J. Silva, P. Blaha, K. Schwarz:
    "Electric field gradients at Ta in Zr and Hf inter-metallic compounds";
    Solid State Communications, 121 (2002), 525 - 529.

  15. J.A. Valgoma, J.M. Perez-Mato, A. Garcia, K. Schwarz, P. Blaha:
    "First-principles study of the ferroelastic phase transition in CaCl2";
    Physical Review B, 65 (2002), 134104 - 134112.

  16. T. Spataru, P. Manfrinetti, A. Palenzona, P. Blaha, M.L. Fornasini, G. Principi:
    "Defective structure of the ThFe0.2Sn2 and PrFe0.4Sn2 compounds";
    Intermetallics, 10 (2002), 423 - 427.


Contributions to Proceedings


  1. K. Schwarz, P. Blaha:
    "Quantum mechanical computations at the atomic scale for material sciences";
    in: "Fifth world congress on computational mechanics", H.A. Mang, F. G. Rammerstorfer, J. Eberhardsteiner (ed.); Proceedings, Vienna, Austria, 2002, (invited).