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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
2007 - 2007

18 records


Publications in Scientific Journals


  1. M. Sing, J. Meyer, M. Hoinkis, S. Glawion, P. Blaha, G. Gavrila, C.S. Jacobsen, R. Claessen:
    "Structural vs electronic origin of renormalized band widths in TTF-TCNQ: An angular dependent NEXAFS study";
    Physical Review B, 76 (2007), 245119.

  2. R. Laskowski, N. Christensen:
    "Pressure-induced delocalization-to-localization transition of excitons in AlN";
    Physical Review B, 75 (2007), 201202.

  3. M. Body, C. Legein, J. Buzare, G. Silly, P. Blaha, C. Martineau, F. Calvayrac:
    "Advances in Structural Analysis of Fluoroaluminates Using DFT Calculations of 27Al Electric Field Gradients";
    Journal of Physical Chemistry A, 111 (2007), 11873 - 11884.

  4. V. Pardo, P. Blaha, R. Laskowski, D. Baldomir, J. Castro, K. Schwarz, J. Arias:
    "Ising-type behavior in the antiferromagnetic phase of BaCoO3 from first principles";
    Physical Review B, 76 (2007), 165120.

  5. M. Divis, J. Peltierová-Vejpravová, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz:
    "The electronic structure and crystal field of RPt3Si (R=Pr, Nd, Sm) compounds";
    Physica B: Condensed Matter, 400 (2007), 114 - 118.

    More information

  6. V. Pardo, P. Blaha, M. Iglesias, K. Schwarz, D. Baldomir, J. Arias:
    "Erratum: Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations [Phys. Rev. B 70, 144422 (2004)]";
    Physical Review B, 75 (2007), 59902.

  7. S. Sferco, P. Blaha, K. Schwarz:
    "Deep multilayer relaxations on the Al(001) surface: Ab initio all-electron calculations";
    Physical Review B, 76 (2007), 075428.

  8. J.M. Perez-Mato, L. Elcoro, V. Petricek, H. Katzke, P. Blaha:
    "Composite Behavior and Multidegeneracy in High-Pressure Phases of Cs and Rb";
    Physical Review Letters, 99 (2007), 025502.

  9. S. Berner, M. Corso, R. Widmer, O. Groening, R. Laskowski, P. Blaha, K. Schwarz, A. Goriachko, H. Over, S. Gsell, M. Schreck, H. Sachdev, T. Greber, J. Osterwalder:
    "Boron Nitride Nanomesh: Functionality from a Corrugated Monolayer";
    Angewandte Chemie - International Edition, 46 (2007), 5115 - 5119.

  10. K. Ong, K. Bai, P. Blaha, P. Wu:
    "Electronic Structure and Optical Properties of AFeO2 (A = Ag, Cu) within GGA Calculations";
    Chemistry of Materials, 19 (2007), 634 - 640.

  11. F. Tran, P. Blaha, K. Schwarz:
    "Band gap calculations with Becke-Johnson exchange potential";
    Journal of Physics: Condensed Matter, 19 (2007), 196208.

  12. F. Tran, R. Laskowski, P. Blaha, K. Schwarz:
    "Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional";
    Physical Review B, 75 (2007), 115131.

  13. J. Schäfer, M. Hoinkis, E. Rotenberg, P. Blaha, R. Claessen:
    "Spin-polarized standing waves at an electronically matched interface detected by Fermi-surface photoemission";
    Physical Review B, 75 (2007), 092401.

  14. R. Laskowski, P. Blaha, T. Gallauner, K. Schwarz:
    "Single-Layer Model of the Hexagonal Boron Nitride nanomesh on the Rh(111) surface";
    Physical Review Letters, 98 (2007), 106802.

  15. R. Laskowski, N. Christensen:
    "Optical properties of AlN and GaN under pressure: An ab-initio study";
    Physica Status Solidi B - Basic Solid State Physics, 244 (2007), 17 - 23.

  16. H. Hagemann, A Rief, F. Kubel, J. van Mechelen, F. Tran, P. Blaha:
    "Mixed PbFBr1-xIx crystals: structural and spectroscopic investigations";
    Journal of Physics: Condensed Matter, 19 (2007), 036214.


Contributions to Books


  1. C. Först, C. Ashman, K. Schwarz, P. Blöchl:
    "Modelling of Growth of High-k Oxides on Semiconductors";
    in: "Advanced Gate Stacks for High-Mobility Semiconductors", issued by: A.Dimoulas, E.Gusev, P.C.McIntyre, M.Heyns; Springer-Verlag, Berlin, 2007, ISBN: 3-540-71490-1, 165 - 179.


Contributions to Proceedings


  1. J. Schweifer, P. Blaha, K. Schwarz:
    "The WIEN2k application plug-in for W2GRID";
    in: "2nd Austrian Grid Symposium", issued by: J. Volkert, T. Fahringer, D. Kranzlmüller, W. Schreiner; Österreichische Computer Gesellschaft, OGC (Wien), 2007, 978-33-85403-221-2, 179 - 191.