First-principles predictions of low-energy phases of multiferroic BiFeO3

被引：224

作者：

Dieguez, Oswaldo ^{[1
]}

Gonzalez-Vazquez, O. E. ^{[1
]}

Wojdel, Jacek C. ^{[1
]}

Iniguez, Jorge ^{[1
]}

机构：

[1] CSIC, Inst Ciencia Mat Barcelona, E-08193 Bellaterra, Spain

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 09期

关键词：

POLARIZATION ROTATION; BOUNDARY; CLASSIFICATION; TEMPERATURE; TRANSITIONS; BATIO3; STRAIN; OXIDE;

D O I：

10.1103/PhysRevB.83.094105

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We used first-principles methods to perform a systematic search for potentially stable phases of multiferroic BiFeO3. We considered a simulation cell compatible with the atomic distortions that are most common among perovskite oxides and found a large number of local minima of the energy within 100 meV/f.u. of the ferroelectric ground state. We discuss the variety of low-symmetry structures discovered, as well as the implications of these findings as regards current experimental (e. g., on thin films displaying supertetragonal phases) and theoretical (on models for BiFeO3's structural phase transitions) work on this compound.

引用

页数：13

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