Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2004 - 2004
15 records
Publications in Scientific Journals
-
J.M. Perez-Mato, M. Aroyo, A. Garcia, P. Blaha, K. Schwarz, J. Schweifer, K. Parlinski:
"Competing structural instabilities in the ferroelectric Aurivillius compound SrBi2Ta2O9";
Physical Review B,
70
(2004),
214111.
-
P. Blaha, D.J. Singh, K. Schwarz:
"Geometric Frustration, Electronic Instabilities, and Charge Singlets in Y2Nb2O7";
Physical Review Letters,
93
(2004),
216403.
-
V. Pardo, J. Rivas, D. Baldomir, P. Blaha, K. Schwarz, J. Arias:
"Evidence for magnetic clusters in BaCoO3";
Physical Review B,
70
(2004),
212404.
-
V. Pardo, P. Blaha, M. Iglesias, K. Schwarz, D. Baldomir, J. Arias:
"Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations";
Physical Review B,
70
(2004),
144422.
-
V. Kochin, J. Davaasambuu, U. Pietsch, K. Schwarz, P. Blaha:
"The atomistic origin of the inverse piezoelectric effect in α-quartz";
Journal of Physics and Chemistry of Solids,
65
(2004),
1967
- 1972.
-
C. Ashman, C. Först, K. Schwarz, P. Blöchl:
"Chemistry of La on the Si(001) surface from first principles";
Physical Review B,
70
(2004),
155330
- 155339.
-
J.M. Perez-Mato, P. Blaha, K. Parlinski, K. Schwarz, M. Aroyo, L. Elcoro, Z. Izaola:
"Competing instabilities in ferroelectric Aurivillius compounds";
Integrated Ferroelectrics,
62
(2004),
183
- 188.
-
R. Laskowski, G.K.H. Madsen, P. Blaha, K. Schwarz:
"Magnetic structure and electric-field gradients of uranium dioxide: An ab initio study";
Physical Review B,
69
(2004),
140408(R).
-
V.N. Strocov, T. Schmitt, J. Rubensson, P. Blaha, P.O. Nilsson:
"Band structure effects in nitrogen K-edge resonant inelastic X-ray scattering from GaN";
Physica Status Solidi B - Basic Solid State Physics,
241
(2004),
R27
- R29.
-
P. Thomas, A. Baldwin, R. Dupree, P. Blaha, K. Schwarz, A. Samoson, Z. Gan:
"Structure-Property Relationships in the Nonlinear Optical Crystal KTiOP4 Investigated Using NMR and ab initio DFT Calculations";
Journal of Physical Chemistry B,
108
(2004),
4324
- 4331.
-
J. Schäfer, D. Schrupp, E. Rotenberg, K. Rossnagel, H. Koh, P. Blaha, R. Claessen:
"Electronic Quasiparticle Renormalization on the Spin Wave Energy Scale";
Physical Review Letters,
92
(2004),
097205
- 097208.
-
I. Sergienko, V. Keppens, M. McGuire, R. Jin, J. He, S. Curnoe, B. Sales, P. Blaha, D.J. Singh, K. Schwarz, D. Mandrus:
"Metallic "Ferroelectricity" in the Pyrochlore Cd2Re2O7";
Physical Review Letters,
92
(2004),
065501
- 065504.
-
C. Ashman, C. Först, K. Schwarz, P. Blöchl:
"First-principles calculations of strontium on Si(001)";
Physical Review B,
69
(2004),
075309
- 075321.
-
S. Yu, N. Mueller, U. Heinzmann, C. Pettenkofer, A. Klein, P. Blaha:
"Band symmetries of GaSe(0001) studied by spin-resolved electron spectroscopy using circularly polarized radiation";
Physical Review B,
69
(2004),
045320
- 045326.
-
C. Först, C. Ashman, K. Schwarz, P. Blöchl:
"The interface between silicon and a high-k oxide";
Nature,
427
(2004),
53
- 56.