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First-principles-based Landau-Devonshire potential for BiFeO.sub.3./sub.
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SYSNO ASEP 0483344 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title First-principles-based Landau-Devonshire potential for BiFeO3 Author(s) Márton, Pavel (FZU-D) RID, ORCID
Klíč, Antonín (FZU-D) RID, ORCID
Pasciak, Marek (FZU-D) ORCID
Hlinka, Jiří (FZU-D) RID, ORCIDNumber of authors 4 Article number 174110 Source Title Physical Review B. - : American Physical Society - ISSN 2469-9950
Roč. 96, č. 17 (2017), s. 1-5Number of pages 5 s. Language eng - English Country US - United States Keywords Landau-Devonshire potential ; first-principles calculations ; BiFeO3 ; Energy-sampling technique Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects GA15-04121S GA ČR - Czech Science Foundation (CSF) Institutional support FZU-D - RVO:68378271 UT WOS 000415567500001 EID SCOPUS 85039161932 DOI 10.1103/PhysRevB.96.174110 Annotation The work describes a first-principles-based computational strategy for studying structural phase transitions, and in particular, for determination of the so-called Landau-Devonshire potential—the classical zero-temperature limit of the Gibbs energy, expanded in terms of order parameters. It exploits the configuration space attached to the eigenvectors of the modes frozen in the ground state, rather than the space spanned by the unstable modes of the high-symmetry phase, as done usually. This allows us to carefully probe the part of the energy surface in the vicinity of the ground state, which is most relevant for the properties of the ordered phase. We apply this procedure to BiFeO3 and perform ab initio calculations in order to determine potential energy contributions associated with strain, polarization, and oxygen octahedra tilt degrees of freedom, compatible with its two-formula unit cell periodic boundary conditions.
Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2018
Number of the records: 1