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

共 50 条

[21] Nonlinear characteristics of structural properties and spontaneous polarization in wurtzite MgxZn1-xO: A first-principles study
Shimada, Kazuhiro
Takahashi, Naomichi
Nakagawa, Yoshiaki
Hiramatsu, Tomoyasu
Kato, Hitoshi
PHYSICAL REVIEW B, 2013, 88 (07):
[22] First-principles study of NaCdF3
Akkus, Harun
Erdinc, Bahattin
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2009, 246 (06): : 1334 - 1339
[23] First-Principles Study of Polarization Behavior in BaTiO3/PbTiO3 Ferroelectric Superlattices
Zhu ZhenYe
Bai Jing
Lu Fei
Wang Qian
DIANCHI ADVANCED MATERIALS FORUM 2013, 2014, 833 : 3 - +
[24] First-principles study of structural instability and polarization in BaTiO3/SrTiO3 superlattice
Zhu Zhen-Ye
Wang Biao
Zheng Yue
Wang Hai
Li Qing-Kun
Li Chen-Liang
ACTA PHYSICA SINICA, 2007, 56 (10) : 5986 - 5989
[25] First-principles study of polarization and piezoelectricity behavior in tetragonal PbTiO3-based superlattices
Zhu, Zhenye
CHINESE PHYSICS B, 2018, 27 (02)
[26] First-principles predictions of giant electric polarization
Uratani, Y., 1600, Japan Society of Applied Physics (44):
[27] First-principles study of polarization and piezoelectricity behavior in tetragonal PbTiO3-based superlattices
朱振业
Chinese Physics B, 2018, 27 (02) : 555 - 559
[28] First-principles calculations for insulators at constant polarization
Diéguez, O
Vanderbilt, D
PHYSICAL REVIEW LETTERS, 2006, 96 (05)
[29] First-principles predictions of giant electric polarization
Uratani, Y
Shishidou, T
Ishii, F
Oguchi, T
JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS, 2005, 44 (9B): : 7130 - 7133
[30] Armchair Janus MoSSe Nanoribbon with Spontaneous Curling: A First-Principles Study
Sun, Naizhang
Wang, Mingchao
Quhe, Ruge
Liu, Yumin
Liu, Wenjun
Guo, Zhenlin
Ye, Han
NANOMATERIALS, 2021, 11 (12)

← 1 2 3 4 5 →