0000000000682282

AUTHOR

Alexander A. Bagaturyants

showing 3 related works from this author

Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions

2015

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.

Basis (linear algebra)ChemistryAb initioThermodynamicsNanotechnologyElectronic structureFunction (mathematics)7. Clean energyHybrid functionalCondensed Matter::Materials ScienceGeneral Materials ScienceChemical stabilityPhysical and Theoretical ChemistryStoichiometryPhase diagramThe Journal of Physical Chemistry Letters
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Thermodynamic stability of non-stoichiometric SrFeO 3−δ : a hybrid DFT study

2019

SrFeO3-δ is mixed ionic-electronic conductor with complex magnetic structure which reveals also colossal magnetoresistance effect. This material and its solid solutions are attractive for various spintronic, catalytic and electrochemical applications, including cathodes for solid oxide fuel cells and permeation membranes. Its properties strongly depend on oxygen non-stoichiometry. Ab initio hybrid functional approach was applied here for a study of thermodynamic stability of a series of SrFeO3-δ compositions with several non-stoichiometries δ, ranging from 0 to 0.5 (SrFeO3 - SrFeO2.875 - SrFeO2.75 - SrFeO2.5) as the function of temperature and oxygen pressure. The results obtained by consid…

Colossal magnetoresistanceMaterials scienceAb initioOxideGeneral Physics and AstronomyThermodynamics02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnology7. Clean energy01 natural sciences0104 chemical sciencesHybrid functionalchemistry.chemical_compoundchemistryPhase (matter):NATURAL SCIENCES:Physics [Research Subject Categories]Chemical stabilityPhysical and Theoretical Chemistry0210 nano-technologyPerovskite (structure)Phase diagramPhysical Chemistry Chemical Physics
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Thermodynamic stability of stoichiometric LaFeO 3 and BiFeO 3 : a hybrid DFT study

2017

BiFeO3 perovskite attracts great attention due to its multiferroic properties and potential use as a parent material for Bi1−xSrxFeO3−δ and Bi1−xSrxFe1−yCoyO3−δ solid solutions in intermediate temperature cathodes of oxide fuel cells. Another iron-based LaFeO3 perovskite is the end member for well-known solid solutions (La1−xSrxFe1−yCoyO3−δ) used for oxide fuel cells and other electrochemical devices. In this study an ab initio hybrid functional approach was used for the study of the thermodynamic stability of both LaFeO3 and BiFeO3 with respect to decompositions to binary oxides and to elements, as a function of temperature and oxygen pressure. The localized (LCAO) basis sets describing th…

ChemistryAb initioOxideGeneral Physics and AstronomyThermodynamics02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnology01 natural sciences7. Clean energy0104 chemical sciencesHybrid functionalchemistry.chemical_compoundLinear combination of atomic orbitalsAtomPhysical chemistryChemical stabilityPhysical and Theoretical Chemistry0210 nano-technologyPerovskite (structure)Phase diagramPhysical Chemistry Chemical Physics
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