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RESEARCH PRODUCT
Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions
Eugene A. KotominEugene A. KotominEugene HeifetsJoachim MaierAlexander A. BagaturyantsAlexander A. Bagaturyantssubject
Basis (linear algebra)ChemistryAb initioThermodynamicsNanotechnologyElectronic structureFunction (mathematics)7. Clean energyHybrid functionalCondensed Matter::Materials ScienceGeneral Materials ScienceChemical stabilityPhysical and Theoretical ChemistryStoichiometryPhase diagramdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-08-13 | The Journal of Physical Chemistry Letters |