TU Home
This publication list has been generated automatically from the publication data of the Faculty of Chemistry. Please invoke the page "Publications of the Faculty" directly for more complex searches and queries, or use the global search function of the Publication Database of the Vienna University of Technology!


Publication Database Home  

Publication list for members of
E165 - Institute of Materials Chemistry
E165-TC (Theoretical chemistry)
as authors or essentially involved persons
Printed Original Contributions
2004 - 2004

15 records


Publications in Scientific Journals


  1. J.M. Perez-Mato, M. Aroyo, A. Garcia, P. Blaha, K. Schwarz, J. Schweifer, K. Parlinski:
    "Competing structural instabilities in the ferroelectric Aurivillius compound SrBi2Ta2O9";
    Physical Review B, 70 (2004), 214111.

  2. P. Blaha, D.J. Singh, K. Schwarz:
    "Geometric Frustration, Electronic Instabilities, and Charge Singlets in Y2Nb2O7";
    Physical Review Letters, 93 (2004), 216403.

  3. V. Pardo, J. Rivas, D. Baldomir, P. Blaha, K. Schwarz, J. Arias:
    "Evidence for magnetic clusters in BaCoO3";
    Physical Review B, 70 (2004), 212404.

  4. V. Pardo, P. Blaha, M. Iglesias, K. Schwarz, D. Baldomir, J. Arias:
    "Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations";
    Physical Review B, 70 (2004), 144422.

  5. V. Kochin, J. Davaasambuu, U. Pietsch, K. Schwarz, P. Blaha:
    "The atomistic origin of the inverse piezoelectric effect in α-quartz";
    Journal of Physics and Chemistry of Solids, 65 (2004), 1967 - 1972.

  6. C. Ashman, C. Först, K. Schwarz, P. Blöchl:
    "Chemistry of La on the Si(001) surface from first principles";
    Physical Review B, 70 (2004), 155330 - 155339.

  7. J.M. Perez-Mato, P. Blaha, K. Parlinski, K. Schwarz, M. Aroyo, L. Elcoro, Z. Izaola:
    "Competing instabilities in ferroelectric Aurivillius compounds";
    Integrated Ferroelectrics, 62 (2004), 183 - 188.

  8. R. Laskowski, G.K.H. Madsen, P. Blaha, K. Schwarz:
    "Magnetic structure and electric-field gradients of uranium dioxide: An ab initio study";
    Physical Review B, 69 (2004), 140408(R).

  9. V.N. Strocov, T. Schmitt, J. Rubensson, P. Blaha, P.O. Nilsson:
    "Band structure effects in nitrogen K-edge resonant inelastic X-ray scattering from GaN";
    Physica Status Solidi B - Basic Solid State Physics, 241 (2004), R27 - R29.

  10. P. Thomas, A. Baldwin, R. Dupree, P. Blaha, K. Schwarz, A. Samoson, Z. Gan:
    "Structure-Property Relationships in the Nonlinear Optical Crystal KTiOP4 Investigated Using NMR and ab initio DFT Calculations";
    Journal of Physical Chemistry B, 108 (2004), 4324 - 4331.

  11. J. Schäfer, D. Schrupp, E. Rotenberg, K. Rossnagel, H. Koh, P. Blaha, R. Claessen:
    "Electronic Quasiparticle Renormalization on the Spin Wave Energy Scale";
    Physical Review Letters, 92 (2004), 097205 - 097208.

  12. I. Sergienko, V. Keppens, M. McGuire, R. Jin, J. He, S. Curnoe, B. Sales, P. Blaha, D.J. Singh, K. Schwarz, D. Mandrus:
    "Metallic "Ferroelectricity" in the Pyrochlore Cd2Re2O7";
    Physical Review Letters, 92 (2004), 065501 - 065504.

  13. C. Ashman, C. Först, K. Schwarz, P. Blöchl:
    "First-principles calculations of strontium on Si(001)";
    Physical Review B, 69 (2004), 075309 - 075321.

  14. S. Yu, N. Mueller, U. Heinzmann, C. Pettenkofer, A. Klein, P. Blaha:
    "Band symmetries of GaSe(0001) studied by spin-resolved electron spectroscopy using circularly polarized radiation";
    Physical Review B, 69 (2004), 045320 - 045326.

  15. C. Först, C. Ashman, K. Schwarz, P. Blöchl:
    "The interface between silicon and a high-k oxide";
    Nature, 427 (2004), 53 - 56.