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
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2012 - 2012

16 records

Publications in Scientific Journals

  1. Z. Li, R. Laskowski, T. Iitaka, T. Tohyama:
    "First-principles calculation of helical spin order in iron perovskite SrFeO3 and BaFeO3";
    Physical Review B, 85 (2012), 134419.

  2. X. Rocquefelte, K. Schwarz, P. Blaha:
    "Theoretical investigations of the magnetic exchange interactions in copper(ii) oxides under chemical and physical pressures";
    Scientific Reports, 2 (2012), 759.

    More information

  3. V.N. Strocov, M. Shi, M. Kobayashi, C. Monney, X. Wang, J. Krempasky, T. Schmitt, L. Patthey, H. Berger, P. Blaha:
    "Three-Dimensional Electron Realm in VSe2 by Soft-X-Ray Photoelectron Spectroscopy: Origin of Charge-Density Waves";
    Physical Review Letters, 109 (2012), 086401.

  4. H. Koch, R. Laskowski, P. Blaha, K. Schwarz:
    "Adsorption of small gold clusters on the h-BN/Rh(111) nanomesh";
    Physical Review B, 86 (2012), 155404.

  5. F. Tran, D. Koller, P. Blaha:
    "Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt";
    Physical Review B, 86 (2012), 134406.

  6. E. Kabliman, A. Ruban, P. Blaha, O. Peil, K. Schwarz:
    "Ab Initio Study of Lattice Site Occupancies in Binary Phases Using a Single-Site Mean Field Model";
    Applied Sciences, 2 (2012), 654 - 668.

  7. L. Ortenzi, I. Mazin, P. Blaha, L. Boeri:
    "Accounting for spin fluctuations beyond local spin density approximation in the density functional theory";
    Physical Review B, 86 (2012), 064437.

  8. R. Laskowski, P. Blaha:
    "Origin of NMR shielding in fluorides";
    Physical Review B, 85 (2012), 245117.

  9. A. Botana, F. Tran, V. Pardo, D. Baldomir, P. Blaha:
    "Electronic structure of CrN: A comparison between different exchange correlation potentials";
    Physical Review B, 85 (2012), 235118.

  10. W. Hetaba, P. Blaha, F. Tran, P. Schattschneider:
    "Calculating energy loss spectra of NiO: Advantages of the modified Becke-Johnson potential";
    Physical Review B, 85 (2012), 205108.

  11. H. Hsu, P. Blaha, R. Wentzcovitch:
    "Ferromagnetic insulating state in tensile-strained LaCoO3 thin films from LDA+U calculations";
    Physical Review B, 85 (2012), 140404.

  12. D. Koller, F. Tran, P. Blaha:
    "Improving the modified Becke-Johnson exchange potential";
    Physical Review B, 85 (2012), 155109.

  13. F. Tran:
    "On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals";
    Physics Letters A, 376 (2012), 879 - 882.

  14. R. Laskowski, P. Blaha:
    "Calculations of NMR chemical shifts with APW-based methods";
    Physical Review B, 85 (2012), 035132.

Contributions to Books

  1. K. Schwarz, P. Blaha:
    "Electronic Structure of Solids and Surfaces with WIEN2k";
    in: "Practical Aspects of Computational Chemistry I", Springer Science + Business Media, 2012, (invited), ISBN: 978-94-007-0918-8, 191 - 207.

Talks and Poster Presentations (with Proceedings-Entry)

  1. W. Hetaba, S. Löffler, P. Blaha, F. Tran, M. Stöger-Pollach:
    "EELS of NiO: Advantages of core-hole calculations using the modified Becke-Johnson potential";
    Poster: 15th European Microscopy Congress, Manchester, UK; 09-16-2012 - 09-21-2012; in: "Proceedings of the 15th European Microscopy Congress", D.J. Stokes, W.M. Rainforth (ed.); The Royal Microscopical Society, Vol. 2: Physical Sciences: Tools and Techniques (2012), ISBN: 978-0-9502463-6-9; 707 - 708.