Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2007 - 2007
18 records
Publications in Scientific Journals
-
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.
-
R. Laskowski, N. Christensen:
"Pressure-induced delocalization-to-localization transition of excitons in AlN";
Physical Review B,
75
(2007),
201202.
-
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.
-
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.
-
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
-
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.
-
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.
-
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.
-
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.
-
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.
-
F. Tran, P. Blaha, K. Schwarz:
"Band gap calculations with Becke-Johnson exchange potential";
Journal of Physics: Condensed Matter,
19
(2007),
196208.
-
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.
-
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.
-
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.
-
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.
-
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
-
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
-
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.