Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2005 - 2005
24 records
Publications in Scientific Journals
-
S. Palacios, R. Iglesias, D. Martínez-Blanco, P. Gorria, M. Perez, J. Blanco, A. Hernando, K. Schwarz:
"High-temperature anti-Invar behavior of γ-Fe precipitates in FexCu1-x solid solutions: Ferromagnetic phases";
Physical Review B,
72
(2005),
172401.
-
G. Kresse, P. Blaha, A. da Silva, M. Ganduglia-Pirovano:
"Comment on "Taming multiple valency with density functionals: A case study of defective ceria"";
Physical Review B,
72
(2005),
237101.
-
P. Palade, G. Principi, T. Spataru, P. Blaha, K. Schwarz, V. Kuncser, S. Lo Russo, S. Dal Toe, V. Yartys:
"Mössbauer study of LaNiSn and NdNiSn compounds and their deuterides";
Journal of Radioanalytical and Nuclear Chemistry,
266
(2005),
553
- 556.
-
J. Schäfer, M. Hoinkis, E. Rotenberg, P. Blaha, R. Claessen:
"Fermi surface and electron correlation effects of ferromagnetic iron";
Physical Review B,
72
(2005),
155115.
-
M. Divis, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz:
"Magnetic properties of NdNi2B2C from first principles calculations";
Journal of Alloys and Compounds,
403
(2005),
29
- 33.
More information
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I. Etxebarria, J.M. Perez-Mato, A. Garcia, P. Blaha, K. Schwarz, J. Rodriguez-Carvajal:
"Comparison of empirical bond-valence and first-principles energy calculations for a complex structural instability";
Physical Review B,
72
(2005),
174108.
-
M. Body, G. Silly, C. Legein, J. Buzare, F. Calvayrac, P. Blaha:
"Structural investigations of β-CaAlF5 by coupling powder XRD, NMR, EPR and spectroscopic parameter calculations";
Journal of Solid State Chemistry,
178
(2005),
3637
- 3643.
-
V.N. Strocov, T. Schmitt, J. Rubensson, P. Blaha, T. Paskova, P.O. Nilsson:
"Momentum selectivity and anisotropy effects in the nitrogen K-edge resonant inelastic x-ray scattering from GaN";
Physical Review B,
72
(2005),
085221.
-
C. Först, K. Schwarz, P. Blöchl:
"Structural and Electronic Properties of the Interface between the High-k Oxide LaAlO3 and Si(001)";
Physical Review Letters,
95
(2005),
137602.
-
A. Kirfel, T. Lippmann, P. Blaha, K. Schwarz, D. Cox, K. Rosso, G. Gibbs:
"Electron density distribution and bond critical point properties for forsterite, Mg2SiO4, determined with synchrotron single crystal X-ray diffraction data";
Physics and Chemistry of Minerals,
32
(2005),
301
- 313.
-
S. Lee, T.D. Lee, P. Blaha, K. Schwarz:
"Magnetic and half-metallic properties of the full-Heusler alloys Co2TiX (X=Al,Ga;Si,Ge,Sn;Sb)";
Journal of Applied Physics,
97
(2005),
10C307.
-
F. Nastos, B. Olejnik, K. Schwarz, J. Sipe:
"Scissors implementation within length-gauge formulations of the frequency-dependent nonlinear optical response of semiconductors";
Physical Review B,
72
(2005),
045223
- 045231.
-
G. Gibbs, D. Cox, K. Rosso, A. Kirfel, T. Lippmann, P. Blaha, K. Schwarz:
"Experimental and theoretical bond critical point properties for model electron density distributions for earth materials";
Physics and Chemistry of Minerals,
32
(2005),
114
- 125.
-
C. Först, C. Ashman, K. Schwarz, P. Blöchl:
"Ab-initio simulations on growth and interface properties of epitaxial oxides on silicon";
Microelectronic Engineering,
80
(2005),
402
- 407.
-
T. Spataru, P. Palade, G. Principi, P. Blaha, K. Schwarz, V. Kuncser, S. Lo Russo, S. Dal Toe, V. Yartys:
"The nature of the hydrogen bond in the LaNiSnH2 and NdNiSnH";
Journal of Chemical Physics,
122
(2005),
124703.
-
M. Iglesias, A. M. Rodriguez, P. Blaha, D. Baldomir, M. Pereiro, J. Botana, J. Arias, K. Schwarz:
"Ab initio electronic structure of rare earth orthoferrites";
Journal of Magnetism and Magnetic Materials,
290-291
(2005),
396
- 399.
-
V. Pardo, P. Blaha, M. Iglesias, D. Baldomir, K. Schwarz, M. Pereiro, J. Botana, J. Arias:
"Bandstructure study of magnetic and orbital order in BaCoO3 ";
Journal of Magnetism and Magnetic Materials,
290-291
(2005),
349
- 352.
-
P. Blaha, K. Schwarz, P. Novak:
"Electric Field Gradients in Cuprates: Does LDA+U give the Correct Charge Distribution ?";
International Journal of Quantum Chemistry,
101
(2005),
550
- 556.
Talks and Poster Presentations (with Proceedings-Entry)
-
P. Novak, F. Tran, P. Blaha, K. Schwarz:
"Exact exchange and hybrid methods for correlated electrons";
Poster: Psi-k 2005 Conference,
Schwäbisch Gmünd, Germany;
09-17-2005
- 09-21-2005; in: "Psi-K 2005 Conference",
(2005),
403.
-
P. Blaha, K. Schwarz, M. Aroyo, J.M. Perez-Mato:
"Competing structural instabilities in the ferroelectric Aurivillius compound SrBi2Ta2O9";
Poster: Psi-k 2005 Conference,
Schwäbisch Gmünd, Germany;
09-17-2005
- 09-21-2005; in: "Psi-K 2005 Conference",
(2005),
296.
-
K. Schwarz, P. Blaha, D.J. Singh:
"Geometric frustration, electron instabilities and charge singlets in Y2Nb2O7";
Poster: Psi-k 2005 Conference,
Schwäbisch Gmünd, Germany;
09-17-2005
- 09-21-2005; in: "Psi-K 2005 Conference",
(2005),
278.
-
F. Tran, P. Novak, P. Blaha, K. Schwarz:
"Implementation of hybrid functionals into WIEN2k";
Poster: 11th International Conference on Density Functional Theory in Chemistry and Physics,
Geneva;
09-11-2005
- 09-15-2005; in: "DFT05",
Chimia,
59/7-8
(2005),
ISSN: 0009-4293;
428.
-
K. Schwarz, P. Blaha:
"Chemical bonding based on Charge Density Calculations for Solids";
Poster: IUCR 2005,
Florence;
08-23-2005
- 08-31-2005; in: "XX Congress of the IUCr",
Acta Cryst.,
A61
(2005),
C427.
-
K. Schwarz, P. Blaha:
"Crystal structure predictions with WIEN2k";
Talk: IUCR 2005,
Florence (invited);
08-23-2005
- 08-31-2005; in: "XX Congress of the IUCr",
Acta Cryst.,
A61
(2005),
C19.