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Updated: Apr 5, 2026

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Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions
E Heifets1, E A Kotomin1,2, A A Bagaturyants3,4
1†Max Planck Institute for Solid State Research, 70569 Stuttgart, Germany.
Abstract:
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.
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