First-Principles Study of Spontaneous Polarization in SbFeO3

被引：4

作者：

Zhang, Guang Biao ^{[1
]}

Wang, Yuan Xu ^{[1
]}

Ren, Feng Zhu ^{[1
]}

Yan, Yu Li ^{[1
]}

机构：

[1] Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2012年 / 81卷 / 07期

基金：

中国国家自然科学基金;

关键词：

multiferroic material; electronic structure; spontaneous polarization; AUGMENTED-WAVE METHOD; ELECTRONIC-STRUCTURE; THIN-FILM; SPECTRA; BULK;

D O I：

10.1143/JPSJ.81.074702

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The structural, electronic, magnetic, and ferroelectric properties of SbFeO3 are predicted using density-functional theory. It is found that the R3c phase is more stable than other phases. Total energy calculations reveal that the G-AFM phase has a lower energy than the A-AFM, C-AFM, and FM phases. Berry phase theory predicts that SbFeO3 has a large spontaneous polarization along the [111] direction.

引用

页数：4

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