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
2011 - 2011

28 records


Publications in Scientific Journals


  1. P. Moll, J. Kanter, R. McDonald, F. Balakirev, P. Blaha, K. Schwarz, Z. Bukowski, N. Zhigadlo, S. Katrych, K. Mattenberger, J. Karpinski, B. Batlogg:
    "Quantum oscillations of the superconductor LaRu2P2: Comparable mass enhancement λ ~ 1 in Ru and Fe phosphides";
    Physical Review B, 84 (2011), 224507.

  2. H. Koch, R. Laskowski, P. Blaha, K. Schwarz:
    "Adsorption of gold atoms on the h-BN/Rh(111) nanomesh";
    Physical Review B, 84 (2011), 245410.

  3. X. Rocquefelte, K. Schwarz, P. Blaha:
    "Comment on ``High-Tc Ferroelectricity Emerging from Magnetic Degeneracy in Cupric Oxide┤┤";
    Physical Review Letters, 107 (2011), 23971.

  4. E. Kabliman, P. Blaha, K. Schwarz, O. Peil, A. Ruban, B. Johansson:
    "Configurational thermodynamics of the Fe-Cr σ phase";
    Physical Review B, 84 (2011), 184206.

  5. N. Christensen, A. Svane, M. Cardona, A. Chantis, R. Laskowski, M. Schilfgaarde van, T. Kotani:
    "Calculations of quasi-particle spectra of semiconductors under pressure";
    Physica Status Solidi B - Basic Solid State Physics, 248 (2011), 1096 - 1101.

  6. J. Liu, B. Luo, R. Laskowski, K. Yao:
    "Noncollinear magnetic ground state of PrFeAsO";
    EPL, 93 (2011), 17003.

  7. D. Vogel, C. Spiel, Y. Suchorski, A. Urich, R. Schlögl, G. Rupprechter:
    "Mapping the local reaction kinetics by PEEM: CO oxidation on individual (100)-type grains of Pt foil";
    Surface Science, 605 (2011), 23-24; 1999 - 2005.

  8. C. Spiel, P. Blaha, Y. Suchorski, K. Schwarz, G. Rupprechter:
    "An insight into CeO2/Pt(111) interface studied using first-principles density functional theory calculations";
    Physical Review B, 84 (2011), 4; 045412.

  9. F. Tran, P. Blaha:
    "Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set";
    Physical Review B, 83 (2011), 235118.

  10. D. Koller, F. Tran, P. Blaha:
    "Merits and limits of the modified Becke-Johnson exchange potential";
    Physical Review B, 83 (2011), 195134.

  11. P. Haas, F. Tran, P. Blaha, K. Schwarz:
    "Construction of an optimal GGA functional for molecules and solids";
    Physical Review B, 83 (2011), 205117.

  12. C Weilach, C. Spiel, K. Föttinger, G. Rupprechter:
    "Carbonate formation on Al2O3 thin film model catalyst supports";
    Surface Science, 605 (2011), 1503 - 1509.

  13. C. Spiel, D. Vogel, Y. Suchorski, W. Drachsel, R. Schlögl, G. Rupprechter:
    "Catalytic CO Oxidation on Individual (110) Domains of a Polycrystalline Pt Foil: Local Reaction Kinetics by PEEM";
    Catalysis Letters, 141 (2011), 5; 625 - 632.

  14. P McKenna, D. Koller, A. Sternig, N. Siedl, N. Govind, P. Sushko, O. Diwald:
    "Optical Properties of Nanocrystal Interfaces in Compressed MgO Nanopowders";
    ACS Nano, 5 (2011), 3003 - 3009.

  15. E. Kabliman, A. Ruban, P. Blaha, K. Schwarz:
    "The atomic site occupancies in the Fe-Cr σ-phase";
    Solid State Phenomena, 170 (2011), 13 - 16.

  16. P. Blaha:
    "Theoretical material science using WIEN2k on the VSC";
    ZIDline, 23 (2011), 6 - 7.

  17. H. Hsu, P. Blaha, M. Cococcioni, R. Wentzcovitch:
    "Spin-State Crossover and Hyperfine Interactions of Ferric Iron in MgSiO3 Perovskite";
    Physical Review Letters, 106 (2011), 118501.

  18. E. Kabliman, P. Blaha, K. Schwarz, A. Ruban, B. Johansson:
    "Ab initio-based mean-field theory of the site occupation in the Fe-Cr σ-phase";
    Physical Review B, 83 (2011), 092201.


Contributions to Books


  1. P. Blaha:
    "Mössbauer parameters from DFT-based WIEN2k calculations for extended systems";
    in: "Mössbauer Spectroscopy and Transition Metal Chemistry", issued by: P. Gütlich, E.Bill and A.X. Trautwein; Springer, Berlin, 2011, (invited), ISBN: 978-3-540-88427-9, 85 pages.

    More information


Talks and Poster Presentations (with Proceedings-Entry)


  1. C. Spiel, D. Vogel, Y. Suchorski, A. Ulrich, R. Schlögl, G. Rupprechter:
    "REACTION/DIFFUSION FRONTS IN catalytic CO oxidation on mm-SIZED Pt(110) and Pt(100) DOMAINS : a comparative PEEM study";
    Poster: 5th International Workshop on Surface Physics, Ladek Zdroj, Poland; 09-02-2011 - 09-05-2011; in: "5th International Workshop on Surface Physics", (2011), 57.

  2. Y. Suchorski, C. Spiel, D. Vogel, R. Schlögl, G. Rupprechter:
    "Laterally-resolved reaction kinetics by PEEM";
    Talk: European Conference on Surface Science 28, Wroclaw, Poland; 08-28-2011 - 09-02-2011; in: "European Conference on Surface Science - ECOSS 28", (2011), 59.

  3. C. Spiel, P. Blaha, Y. Suchorski, K. Schwarz, G. Rupprechter:
    "An insight into the CeO2/Pt(111) interface via first-principles DFT calculations";
    Poster: European Conference on Surface Science 28, Wroclaw, Poland; 08-28-2011 - 09-02-2011; in: "European Conference on Surface Science - ECOSS 28", (2011), 177.

  4. D. Vogel, C. Spiel, Y. Suchorski, R. Schlögl, G. Rupprechter:
    "Locally resolved reaction kinetics: CO oxidation on individual grains of a polycrystalline platinum foil";
    Poster: 7th Brazilian/German Workshop on Applied Surface Science, Buzios, Brazil; 04-03-2011 - 04-08-2011; in: "7th Brazilian/German Workshop on Applied Surface Science", (2011), 1.

  5. D. Vogel, C. Spiel, Y. Suchorski, R. Schlögl, G. Rupprechter:
    "From single crystal surfaces via defects to surface oxides: Catalytic CO oxidation on an individual Ám-sized Pd(110) domain";
    Poster: European Conference on Surface Science 28, Wroclaw, Poland; 08-28-2011 - 09-02-2011; in: "European Conference on Surface Science - ECOSS 28", (2011), 68.

  6. P. Moll, F. Balakirev, R. McDonald, J. Karpinski, Z. Bukowski, P. Blaha, K. Schwarz, B. Batlogg:
    "Fermi Surface of the Pnictide Superconductor LaRu2P2 studied by quantum oscillations";
    Talk: APS March Meeting 2011, Dallas, Texas; 03-21-2011 - 03-25-2011; in: "Bulletin of the American Physical Society", Bulletin of the American Physical Society, Volume 56, Number 1 (2011), Q23.00004.

  7. R. Wentzcovitch, H. Hsu, P. Blaha, C. Leighton:
    "Cobalt spin state and hyperfine interaction in ferromagnetic insulating LaCoO3 thin films";
    Talk: APS March Meeting 2011, Dallas, Texas; 03-21-2011 - 03-25-2011; in: "Bulletin of the American Physical Society", Bulletin of the American Physical Society, Volume 56, Number 1 (2011), W17.00002.

  8. H. Hsu, P. Blaha, M. Cococcioni, R. Wentzcovitch:
    "First-principles study of spin-state crossovers and hyperfine interactions of ferric iron in magnesium silicate perovskite";
    Talk: APS March Meeting 2011, Dallas, Texas; 03-21-2011 - 03-25-2011; in: "Bulletin of the American Physical Society", Bulletin of the American Physical Society, Volume 56, Number 1 (2011), P31.00006.

  9. P. Blaha, I. Mazin, M. Johannes:
    "An empirical method to account for spin-fluctuation suppression of magnetism in Fe pnictides";
    Talk: APS March Meeting 2011, Dallas, Texas; 03-21-2011 - 03-25-2011; in: "Bulletin of the American Physical Society", Bulletin of the American Physical Society, Volume 56, Number 1 (2011), Y26.00010.