Number of the records: 1
GGA+U calculations of correlated spin excitations in LaCoO.sub.3./sub..
- 1.
SYSNO ASEP 0331997 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title GGA+U calculations of correlated spin excitations in LaCoO3. Title GGA+U výpočty korelovaných spinových excitací v LaCoO3. Author(s) Knížek, Karel (FZU-D) RID, ORCID
Jirák, Zdeněk (FZU-D) RID, ORCID, SAI
Hejtmánek, Jiří (FZU-D) RID, ORCID
Novák, Pavel (FZU-D) RID, ORCID
Ku, W. (US)Source Title Physical Review. B - ISSN 1098-0121
Roč. 79, č. 1 (2009), 014430/1-014430/8Number of pages 8 s. Language eng - English Country US - United States Keywords ground states ; lanthanum compounds ; magnetic structure ; spin systems Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GA202/06/0051 GA ČR - Czech Science Foundation (CSF) IAA100100611 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z10100521 - FZU-D (2005-2011) UT WOS 000262977900077 DOI 10.1103/PhysRevB.79.014430 Annotation GGA+U calculation study of many various Co3+ spin configurations for the model structures of LaCoO3 was performed. In addition to the nonmagnetic ground state based on the low-spin (LS) Co3+, the calculations evidence a number of stationary states based on the combinations of LS, high-spin (HS), and intermediate-spin (IS) Co3+ species. The stability of individual spin states is strongly conditioned by the character of neighboring spin states. If the amount of excited magnetic Co3+ ions in the LS matrix is small, their state is always of the HS kind. With an increasing number of Co3+ in HS states, a preference for antiparallel orientation of their spins appears and, at the same time, strong HS-HS nearest-neighbor correlations are evidenced. When the HS population in the LS matrix approaches a theoretical limit 1:1, further excitation to the HS state is hindered and alternative configurations based on clustering of the IS states become energetically favorable. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2010
Number of the records: 1