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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

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.
    
    

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.