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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
2003 - 2003

15 records


Publications in Scientific Journals


  1. K. Schwarz:
    "DFT calculations of solids with LAPW and WIEN2k";
    Journal of Solid State Chemistry, 176 (2003), 319.

  2. V.N. Strocov, R. Claessen, P. Blaha:
    "Origin of photoemission final-state effects in Bi2Sr2CaCu2O8 by very-low-energy electron diffraction";
    Physical Review B, 68 (2003), 144509 - 144513.

  3. K. Schwarz, P. Blaha:
    "Solid state calculations using WIEN2k";
    Computational Materials Science, 28 (2003), 259 - 273.

  4. G.K.H. Madsen, K. Schwarz, P. Blaha, D.J. Singh:
    "Electronic structure and transport in type-I and type-VIII clathrates containing strontium, barium, and europium";
    Physical Review B, 68 (2003), 125212 - 125217.

  5. M. Sing, U. Schwingenschlögl, R. Claessen, P. Blaha, J. Carmelo, L. Martelo, M. Dressel, C.S. Jacobsen:
    "Electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ";
    Physical Review B, 68 (2003), 125111 - 125121.

  6. A. Riss, P. Blaha, K. Schwarz, J. Zemann:
    "Theoretical explanation of the octahedral distortion in FeF2 and MgF2";
    Zeitschrift für Kristallographie, 218 (2003), 585 - 589.

  7. G. Grad, P. Blaha, K. Schwarz, W. Auwarter, T. Greber:
    "Density functional theory investigation of the geometric and spintronic structure of h-BN/Ni(111) in view of photoemission and STM experiments";
    Physical Review B, 68 (2003), 085404 - 085411.

  8. T. Lippmann, P. Blaha, N. Andersen, H. Poulsen, T. Wolf, J. Schneider, K. Schwarz:
    "Charge-density analysis of YBa2Cu3O6.98. Comparison of theoretical and experimental results";
    Acta Crystallographica Section A, 59 (2003), 437 - 451.

  9. G.K.H. Madsen, P. Blaha:
    "Collapse of the antiferromagnetic ground state in the alkali-metal electrosodalites";
    Physical Review B, 67 (2003), 085107 - 085112.

  10. R. Laskowski, P. Blaha, K. Schwarz:
    "Charge distribution and chemical bonding in Cu2O";
    Physical Review B, 67 (2003), 075102 - 075110.

  11. P. Blöchl, C. Först, J. Schimpl:
    "The Projector Augmented Wave Method: Ab-initio Molecular Dynamics with full Wave Functions";
    Bulletin of Materials Science, 26 (2003), 33 - 41.

  12. C. Först, P. Blöchl, K. Schwarz:
    "Heteroepitaxial Growth of High-K Gate Oxides on Silicon: Insights from First-Principles Calculations on Zr on Si(001)";
    Computational Materials Science, 27 (2003), 70 - 74.

  13. J.M. Perez-Mato, M. Aroyo, C. Capillas, P. Blaha, K. Schwarz:
    "Comment on "Orthorhombic Intermediate State in the Zinc Blende to Rocksalt Transformation Path of SiC at High Pressure";
    Physical Review Letters, 90 (2003), 4; 049603.


Contributions to Books


  1. K. Schwarz:
    "Electrons";
    in: "International Tables for Crystallography, Volume D, Physical Properties of Crystals", A. Authier (ed.); Kluwer Academic Publishers, 2003, (invited), ISBN: 1-4020-0714-0, 294 - 313.


Talks and Poster Presentations (with Proceedings-Entry)


  1. R. Laskowski, P. Blaha, K. Schwarz, G.K.H. Madsen:
    "Non-collinear magnetism calculated using the APW+lo method";
    Talk: March Meeting 2003, Austin, TX, USA; 03-03-2003 - 03-07-2003; in: "Bulletin of the American Physical Scociety", (2003), ISSN: 0003-0503; 119.