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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
2005 - 2005

24 records


Publications in Scientific Journals


  1. S. Palacios, R. Iglesias, D. Martínez-Blanco, P. Gorria, M. Perez, J. Blanco, A. Hernando, K. Schwarz:
    "High-temperature anti-Invar behavior of γ-Fe precipitates in FexCu1-x solid solutions: Ferromagnetic phases";
    Physical Review B, 72 (2005), 172401.

  2. G. Kresse, P. Blaha, A. da Silva, M. Ganduglia-Pirovano:
    "Comment on "Taming multiple valency with density functionals: A case study of defective ceria"";
    Physical Review B, 72 (2005), 237101.

  3. P. Palade, G. Principi, T. Spataru, P. Blaha, K. Schwarz, V. Kuncser, S. Lo Russo, S. Dal Toe, V. Yartys:
    "Mössbauer study of LaNiSn and NdNiSn compounds and their deuterides";
    Journal of Radioanalytical and Nuclear Chemistry, 266 (2005), 553 - 556.

  4. J. Schäfer, M. Hoinkis, E. Rotenberg, P. Blaha, R. Claessen:
    "Fermi surface and electron correlation effects of ferromagnetic iron";
    Physical Review B, 72 (2005), 155115.

  5. M. Divis, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz:
    "Magnetic properties of NdNi2B2C from first principles calculations";
    Journal of Alloys and Compounds, 403 (2005), 29 - 33.

    More information

  6. I. Etxebarria, J.M. Perez-Mato, A. Garcia, P. Blaha, K. Schwarz, J. Rodriguez-Carvajal:
    "Comparison of empirical bond-valence and first-principles energy calculations for a complex structural instability";
    Physical Review B, 72 (2005), 174108.

  7. M. Body, G. Silly, C. Legein, J. Buzare, F. Calvayrac, P. Blaha:
    "Structural investigations of β-CaAlF5 by coupling powder XRD, NMR, EPR and spectroscopic parameter calculations";
    Journal of Solid State Chemistry, 178 (2005), 3637 - 3643.

  8. V.N. Strocov, T. Schmitt, J. Rubensson, P. Blaha, T. Paskova, P.O. Nilsson:
    "Momentum selectivity and anisotropy effects in the nitrogen K-edge resonant inelastic x-ray scattering from GaN";
    Physical Review B, 72 (2005), 085221.

  9. C. Först, K. Schwarz, P. Blöchl:
    "Structural and Electronic Properties of the Interface between the High-k Oxide LaAlO3 and Si(001)";
    Physical Review Letters, 95 (2005), 137602.

  10. A. Kirfel, T. Lippmann, P. Blaha, K. Schwarz, D. Cox, K. Rosso, G. Gibbs:
    "Electron density distribution and bond critical point properties for forsterite, Mg2SiO4, determined with synchrotron single crystal X-ray diffraction data";
    Physics and Chemistry of Minerals, 32 (2005), 301 - 313.

  11. S. Lee, T.D. Lee, P. Blaha, K. Schwarz:
    "Magnetic and half-metallic properties of the full-Heusler alloys Co2TiX (X=Al,Ga;Si,Ge,Sn;Sb)";
    Journal of Applied Physics, 97 (2005), 10C307.

  12. F. Nastos, B. Olejnik, K. Schwarz, J. Sipe:
    "Scissors implementation within length-gauge formulations of the frequency-dependent nonlinear optical response of semiconductors";
    Physical Review B, 72 (2005), 045223 - 045231.

  13. G. Gibbs, D. Cox, K. Rosso, A. Kirfel, T. Lippmann, P. Blaha, K. Schwarz:
    "Experimental and theoretical bond critical point properties for model electron density distributions for earth materials";
    Physics and Chemistry of Minerals, 32 (2005), 114 - 125.

  14. C. Först, C. Ashman, K. Schwarz, P. Blöchl:
    "Ab-initio simulations on growth and interface properties of epitaxial oxides on silicon";
    Microelectronic Engineering, 80 (2005), 402 - 407.

  15. T. Spataru, P. Palade, G. Principi, P. Blaha, K. Schwarz, V. Kuncser, S. Lo Russo, S. Dal Toe, V. Yartys:
    "The nature of the hydrogen bond in the LaNiSnH2 and NdNiSnH";
    Journal of Chemical Physics, 122 (2005), 124703.

  16. M. Iglesias, A. M. Rodriguez, P. Blaha, D. Baldomir, M. Pereiro, J. Botana, J. Arias, K. Schwarz:
    "Ab initio electronic structure of rare earth orthoferrites";
    Journal of Magnetism and Magnetic Materials, 290-291 (2005), 396 - 399.

  17. V. Pardo, P. Blaha, M. Iglesias, D. Baldomir, K. Schwarz, M. Pereiro, J. Botana, J. Arias:
    "Bandstructure study of magnetic and orbital order in BaCoO3 ";
    Journal of Magnetism and Magnetic Materials, 290-291 (2005), 349 - 352.

  18. P. Blaha, K. Schwarz, P. Novak:
    "Electric Field Gradients in Cuprates: Does LDA+U give the Correct Charge Distribution ?";
    International Journal of Quantum Chemistry, 101 (2005), 550 - 556.


Talks and Poster Presentations (with Proceedings-Entry)


  1. P. Novak, F. Tran, P. Blaha, K. Schwarz:
    "Exact exchange and hybrid methods for correlated electrons";
    Poster: Psi-k 2005 Conference, Schwäbisch Gmünd, Germany; 09-17-2005 - 09-21-2005; in: "Psi-K 2005 Conference", (2005), 403.

  2. P. Blaha, K. Schwarz, M. Aroyo, J.M. Perez-Mato:
    "Competing structural instabilities in the ferroelectric Aurivillius compound SrBi2Ta2O9";
    Poster: Psi-k 2005 Conference, Schwäbisch Gmünd, Germany; 09-17-2005 - 09-21-2005; in: "Psi-K 2005 Conference", (2005), 296.

  3. K. Schwarz, P. Blaha, D.J. Singh:
    "Geometric frustration, electron instabilities and charge singlets in Y2Nb2O7";
    Poster: Psi-k 2005 Conference, Schwäbisch Gmünd, Germany; 09-17-2005 - 09-21-2005; in: "Psi-K 2005 Conference", (2005), 278.

  4. F. Tran, P. Novak, P. Blaha, K. Schwarz:
    "Implementation of hybrid functionals into WIEN2k";
    Poster: 11th International Conference on Density Functional Theory in Chemistry and Physics, Geneva; 09-11-2005 - 09-15-2005; in: "DFT05", Chimia, 59/7-8 (2005), ISSN: 0009-4293; 428.

  5. K. Schwarz, P. Blaha:
    "Chemical bonding based on Charge Density Calculations for Solids";
    Poster: IUCR 2005, Florence; 08-23-2005 - 08-31-2005; in: "XX Congress of the IUCr", Acta Cryst., A61 (2005), C427.

  6. K. Schwarz, P. Blaha:
    "Crystal structure predictions with WIEN2k";
    Talk: IUCR 2005, Florence (invited); 08-23-2005 - 08-31-2005; in: "XX Congress of the IUCr", Acta Cryst., A61 (2005), C19.