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, 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.
†Max Planck Institute for Solid State Research, 70569 Stuttgart, Germany.
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Heifets
†Max Planck Institute for Solid State Research, 70569 Stuttgart, Germany.|‡Institute for Solid State Physics, University of Latvia, Riga, LV-1586, Latvia.
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Kotomin
§Photochemistry Center, Russian Academy of Sciences, Moscow, Russia, 119991.|∥National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Moscow, Russia, 115409.
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Bagaturyants
†Max Planck Institute for Solid State Research, 70569 Stuttgart, Germany.
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Maier
BiFeO3; first-principles calculations; multiferroic; permeation membranes; solid oxide fuel cell