Publication list for members of
E165  Institute of Materials Chemistry
E16503 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2009  2009
12 records
Publications in Scientific Journals

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

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

E. Kabliman, A. Mirzoev, A. Udovskii:
"FirstPrinciples Simulation of an Ordered Sigma Phase of the FeCr System in the Ferromagnetic State";
Physics of Metals and Metallography,
108
(2009),
435
 440.

L. Marks, N Chiaramonti, F. Tran, P. Blaha:
"The small unit cell reconstructions of SrTiO_{3}(1 1 1)";
Surface Science,
603
(2009),
2179
 2187.

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

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

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.

R. Laskowski, N. Christensen, P. Blaha, B. Palanivel:
"Strong excitonic effects in CuAlO_{2} delafossite transparent conductive oxides";
Physical Review B,
79
(2009),
165209.

C. Spiel, P. Blaha, K. Schwarz:
"Density functional calculations on the chargeordered and valencemixed modification of YBaFe_{2}O_{5}";
Physical Review B,
79
(2009),
115123.

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

R. Laskowski, T. Gallauner, P. Blaha, K. Schwarz:
"Density functional theory simulations of BK and NK NEXAFS spectra of hBN/transition metal(111) interfaces";
Journal of Physics: Condensed Matter,
21
(2009),
104210.
Talks and Poster Presentations (with ProceedingsEntry)

K. Schwarz:
"How mathematics can speed up quantum mechanical calculations of solids";
Talk: 6th Vienna Conference on Mathematical Modelling MATHMOD 2009,
Vienna (invited);
02112009
 02132009; in: "Mathmod Vienna09",
ARGESIM Reports,
34
(2009),
ISBN: 9783901608346;
386.