Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions

BiFeO3 is investigated intensively, mainly as a multiferroic material. In this paper, the state-of-the-art ab initio hybrid functional approach with atomic basis sets was employed for a study of the stability range of BiFeO3 with respect to its decomposition into binary oxides and elementary metals,...

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Bibliographic Details
Published in:The journal of physical chemistry letters 2015-07, Vol.6 (14), p.2847-2851
Main Authors: Heifets, E, Kotomin, E. A, Bagaturyants, A. A, Maier, J
Format: Article
Language:English
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Summary:BiFeO3 is investigated intensively, mainly as a multiferroic material. In this paper, the state-of-the-art ab initio hybrid functional approach with atomic basis sets was employed for a study of the stability range of BiFeO3 with respect to its decomposition into binary oxides and elementary metals, as a function of temperature and oxygen partial pressure. The calculated atomic and electronic structure of BiFeO3 was compared with previous LDA+U calculations using plane-wave basis sets. Based on performed calculations, the phase diagram was constructed, which allows us to predict the stability region of stoichiometric BiFeO3.
ISSN:1948-7185
1948-7185
DOI:10.1021/acs.jpclett.5b01071