Publication list for members of
E165  Institute of Materials Chemistry
E16503 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2010  2010
15 records
Publications in Scientific Journals

N. Christensen, A. Svane, R. Laskowski, B. Palanivel, P. Modak, A. Chantis, M. Schilfgaarde van, T. Kotani:
"Electronic properties of 3RCuAlO_{2} under pressure: Three theoretical approaches";
Physical Review B,
81
(2010),
045203.

Y. Kim, M. Marsman, G. Kresse, F. Tran, P. Blaha:
"Towards efficient band structure and effective mass calculations for IIIV direct bandgap semiconductors";
Physical Review B,
82
(2010),
205212.

K. Schwarz, P. Blaha, S. Trickey:
"Electronic structure of solids with WIEN2k";
Molecular Physics (invited),
108
(2010),
3147
 3166.

R. Laskowski, P. Blaha:
"Understanding the L_{2,3} xray absorption spectra of early 3d transition elements";
Physical Review B,
82
(2010),
205105.

F. Müller, S. Hüfner, H. Sachdev, R. Laskowski, P. Blaha, K. Schwarz:
"Epitaxial growth of hexagonal boron nitride on Ag(111)";
Physical Review B,
82
(2010),
113406.

H. Hsu, P. Blaha, R. Wentzcovitch, C. Leighton:
"Cobalt spin states and hyperfine interactions in LaCoO_{3} investigated by LDA+U calculations";
Physical Review B,
82
(2010),
100406 (R).

E. Kabliman, P. Blaha, K. Schwarz:
"Ab initio study of stabilization of the misfit layer compound (PbS)_{1.14}TaS_{2}";
Physical Review B,
82
(2010),
125308.

N. Narayanan, D. Mikhailova, A. Senyshyn, D. Trots, R. Laskowski, P. Blaha, K. Schwarz, H. Fuess, H. Ehrenberg:
"Temperature and composition dependence of crystal structures and magnetic and electronic properties of the double perovskites La_{2x}Sr_{x}CoIrO_{6} (x=02)";
Physical Review B,
82
(2010),
024403.

P. Blaha:
"Calculations of Mössbauer parameters in solids by DFT bandstructure calculations";
Journal of Physics: Conference Series (invited),
217
(2010),
012009.

H. Hsu, K. Umemoto, P. Blaha, R. Wentzcovitch:
"Spin states and hyperfine interactions of iron in (Mg,Fe)SiO_{3} perovskite under pressure";
Earth and Planetary Science Letters,
294
(2010),
19
 26.

P. Haas, F. Tran, P. Blaha, S Pedroza, J.R. da Silva, M. Odashima, K. Capelle:
"Systematic investigation of a family of gradientdependent functionals for solids";
Physical Review B,
81
(2010),
125136.

R. Laskowski, P. Blaha:
"Ab initio study of hBN nanomeshes on Ru(001), Rh(111), and Pt(111)";
Physical Review B,
81
(2010),
075418.

X. Rocquefelte, M. Whangbo, A. Villesuzanne, S. Jobic, F. Tran, K. Schwarz, P. Blaha:
"Shortrange magnetic order and temperaturedependent properties of cupric oxide";
Journal of Physics: Condensed Matter,
22
(2010),
045502.

P. Blaha, H. Hofstätter, O. Koch, R. Laskowski, K. Schwarz:
"Iterative diagonalization in augmented plane wave based methods in electronic structure calculations";
Journal of Computational Physics,
229
(2010),
453
 460.
Talks and Poster Presentations (with ProceedingsEntry)

W. Hetaba, M. StögerPollach, P. Schattschneider, F. Tran, P. Blaha:
"EELS of NiO: an ELNES study using the modified BeckeJohnson potential";
Poster: 7. Workshop on EELS & EFTEM,
Zürich, Schweiz;
10272010
 10292010; in: "Electron Microscopy ETH Zürich (EMEZ)",
(2010),
40.