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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
2009 - 2009

12 records

Publications in Scientific Journals

  1. N. Christensen, I. Gorczyca, R. Laskowski, A. Svane, R. Albers, A. Chantis, T. Kotani, M. van Schilfgaarde:
    "Electronic and optical properties of III-nitrides under pressure";
    Physica Status Solidi B - Basic Solid State Physics, 246 (2009), 570 - 575.

  2. P. Haas, F. Tran, P. Blaha, K. Schwarz, R. Laskowski:
    "Insight into the performance of GGA functionals for solid-state calculations";
    Physical Review B, 80 (2009), 195109.

  3. E. Kabliman, A. Mirzoev, A. Udovskii:
    "First-Principles Simulation of an Ordered Sigma Phase of the Fe-Cr System in the Ferromagnetic State";
    Physics of Metals and Metallography, 108 (2009), 435 - 440.

  4. L. Marks, N Chiaramonti, F. Tran, P. Blaha:
    "The small unit cell reconstructions of SrTiO3(1 1 1)";
    Surface Science, 603 (2009), 2179 - 2187.

  5. F. Tran, P. Blaha:
    "Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential";
    Physical Review Letters, 102 (2009), 226401.

  6. P. Haas, F. Tran, P. Blaha:
    "Erratum: Calculation of the lattice constant of solids with semilocal functionals";
    Physical Review B, 79 (2009), 209902(E).

  7. P. Walther, M. Puchberger, R. Kogler, K. Schwarz, U. Schubert:
    "Ligand dynamics on the surface of zirconium oxo clusters";
    Physical Chemistry Chemical Physics, 11 (2009), 3640 - 3647.

  8. R. Laskowski, N. Christensen, P. Blaha, B. Palanivel:
    "Strong excitonic effects in CuAlO2 delafossite transparent conductive oxides";
    Physical Review B, 79 (2009), 165209.

  9. C. Spiel, P. Blaha, K. Schwarz:
    "Density functional calculations on the charge-ordered and valence-mixed modification of YBaFe2O5";
    Physical Review B, 79 (2009), 115123.

  10. P. Haas, F. Tran, P. Blaha:
    "Calculation of the lattice constant of solids with semilocal functionals";
    Physical Review B, 79 (2009), 085104.

  11. R. Laskowski, T. Gallauner, P. Blaha, K. Schwarz:
    "Density functional theory simulations of B-K and N-K NEXAFS spectra of h-BN/transition metal(111) interfaces";
    Journal of Physics: Condensed Matter, 21 (2009), 104210.

Talks and Poster Presentations (with Proceedings-Entry)

  1. K. Schwarz:
    "How mathematics can speed up quantum mechanical calculations of solids";
    Talk: 6th Vienna Conference on Mathematical Modelling MATHMOD 2009, Vienna (invited); 02-11-2009 - 02-13-2009; in: "Mathmod Vienna09", ARGESIM Reports, 34 (2009), ISBN: 978-3-901608-34-6; 386.