Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions

被引：53

作者：

Heifets, E. ^{[1
]}

Kotomin, E. A. ^{[1
,2
]}

Bagaturyants, A. A. ^{[3
,4
]}

Maier, J. ^{[1
]}

机构：

[1] Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany

[2] Univ Latvia, Inst Solid State Phys, LV-1586 Riga, Latvia

[3] Russian Acad Sci, Photochem Ctr, Moscow 119991, Russia

[4] Natl Res Nucl Univ MEPhI, Moscow Engn Phys Inst, Moscow 115409, Russia

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2015年 / 6卷 / 14期

基金：

俄罗斯科学基金会;

关键词：

BISMUTH FERRITE; CATHODES; MICROELECTRODES; MEMBRANES; ACCURATE; ENERGY;

D O I：

10.1021/acs.jpclett.5b01071

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：2847 / 2851

页数：5

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