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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
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.