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Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2002 - 2002

17 records

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 ThFe_0.2Sn₂ and PrFe_0.4Sn₂ compounds";
    Intermetallics, 10 (2002), 423 - 427.
    
    

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).