Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2003 - 2003
15 records
Publications in Scientific Journals
-
K. Schwarz:
"DFT calculations of solids with LAPW and WIEN2k";
Journal of Solid State Chemistry,
176
(2003),
319.
-
V.N. Strocov, R. Claessen, P. Blaha:
"Origin of photoemission final-state effects in Bi2Sr2CaCu2O8 by very-low-energy electron diffraction";
Physical Review B,
68
(2003),
144509
- 144513.
-
K. Schwarz, P. Blaha:
"Solid state calculations using WIEN2k";
Computational Materials Science,
28
(2003),
259
- 273.
-
G.K.H. Madsen, K. Schwarz, P. Blaha, D.J. Singh:
"Electronic structure and transport in type-I and type-VIII clathrates containing strontium, barium, and europium";
Physical Review B,
68
(2003),
125212
- 125217.
-
M. Sing, U. Schwingenschlögl, R. Claessen, P. Blaha, J. Carmelo, L. Martelo, M. Dressel, C.S. Jacobsen:
"Electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ";
Physical Review B,
68
(2003),
125111
- 125121.
-
A. Riss, P. Blaha, K. Schwarz, J. Zemann:
"Theoretical explanation of the octahedral distortion in FeF2 and MgF2";
Zeitschrift für Kristallographie,
218
(2003),
585
- 589.
-
G. Grad, P. Blaha, K. Schwarz, W. Auwarter, T. Greber:
"Density functional theory investigation of the geometric and spintronic structure of h-BN/Ni(111) in view of photoemission and STM experiments";
Physical Review B,
68
(2003),
085404
- 085411.
-
T. Lippmann, P. Blaha, N. Andersen, H. Poulsen, T. Wolf, J. Schneider, K. Schwarz:
"Charge-density analysis of YBa2Cu3O6.98. Comparison of theoretical and experimental results";
Acta Crystallographica Section A,
59
(2003),
437
- 451.
-
G.K.H. Madsen, P. Blaha:
"Collapse of the antiferromagnetic ground state in the alkali-metal electrosodalites";
Physical Review B,
67
(2003),
085107
- 085112.
-
R. Laskowski, P. Blaha, K. Schwarz:
"Charge distribution and chemical bonding in Cu2O";
Physical Review B,
67
(2003),
075102
- 075110.
-
P. Blöchl, C. Först, J. Schimpl:
"The Projector Augmented Wave Method: Ab-initio Molecular Dynamics with full Wave Functions";
Bulletin of Materials Science,
26
(2003),
33
- 41.
-
C. Först, P. Blöchl, K. Schwarz:
"Heteroepitaxial Growth of High-K Gate Oxides on Silicon: Insights from First-Principles Calculations on Zr on Si(001)";
Computational Materials Science,
27
(2003),
70
- 74.
-
J.M. Perez-Mato, M. Aroyo, C. Capillas, P. Blaha, K. Schwarz:
"Comment on "Orthorhombic Intermediate State in the Zinc Blende to Rocksalt Transformation Path of SiC at High Pressure";
Physical Review Letters,
90
(2003),
4;
049603.
Contributions to Books
-
K. Schwarz:
"Electrons";
in: "International Tables for Crystallography, Volume D, Physical Properties of Crystals",
A. Authier (ed.);
Kluwer Academic Publishers,
2003, (invited),
ISBN: 1-4020-0714-0,
294
- 313.
Talks and Poster Presentations (with Proceedings-Entry)
-
R. Laskowski, P. Blaha, K. Schwarz, G.K.H. Madsen:
"Non-collinear magnetism calculated using the APW+lo method";
Talk: March Meeting 2003,
Austin, TX, USA;
03-03-2003
- 03-07-2003; in: "Bulletin of the American Physical Scociety",
(2003),
ISSN: 0003-0503;
119.