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

[1] First-principles calculations of spontaneous polarization in ScAlN
Furuta, Koga
Hirata, Kenji
Anggraini, Sri Ayu
Akiyama, Morito
Uehara, Masato
Yamada, Hiroshi
JOURNAL OF APPLIED PHYSICS, 2021, 130 (02)
[2] First-principles calculations of spontaneous polarization for TTF-QBrCl3
Ishibashi, Shoji
Horiuchi, Sachio
Kumai, Reiji
Terakura, Kiyoyuki
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2012, 249 (05): : 1008 - 1011
[3] First-principles Study on Piezoelectricity and Spontaneous Polarization in Bi(Fe,Co)O3
Katsumoto, Hiroshi
Yamauchi, Kunihiko
Oguchi, Tamio
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2021, 90 (12)
[4] First-principles study of spontaneous polarization in multiferroic BiFeO3 -: art. no. 014113
Neaton, JB
Ederer, C
Waghmare, UV
Spaldin, NA
Rabe, KM
PHYSICAL REVIEW B, 2005, 71 (01)
[5] Weak dependence of spontaneous polarization on epitaxial strain in ferroelectric BiAlO3: A first-principles study
Kang, Youngho
CURRENT APPLIED PHYSICS, 2022, 35 : 67 - 71
[6] Spontaneous Polarization and Polarization-Induced Electron Sheet Charge of YbAlN on GaN: A First-Principles Study
Hirata, Kenji
Kawano, Shoya
Yamada, Hiroshi
Uehara, Masato
Anggraini, Sri Ayu
Akiyama, Morito
ACS APPLIED ELECTRONIC MATERIALS, 2022, 4 (09) : 4772 - 4780
[7] First-principles study of the electronic structure and spontaneous polarization of PbZr0.4Ti0.6O3
Zhao, Qing-Xun
Geng, Bo
Guan, Li
Li, Qiang
Ma, Ji-Kui
Wei, Da-Yong
Guo, Jian-Xin
Liu, Bao-Ting
MULTI-FUNCTIONAL MATERIALS AND STRUCTURES II, PTS 1 AND 2, 2009, 79-82 : 1249 - 1252
[8] First-principles Study of Polarization and Piezoelectric Properties of PbZrO3
Jaykhedkar, Namrata
Shah, Vaishali
Premkumar, S.
62ND DAE SOLID STATE PHYSICS SYMPOSIUM, 2018, 1942
[9] The spontaneous polarization of In-doped κ-Ga2O3 by first-principles calculation
Zhang, Fabi
Liu, Xu
Zhou, Juan
Liao, Qing
Sun, Tangyou
Liu, Xingpeng
Peng, Ying
Guo, Daoyou
Wang, Peng
Li, Haiou
AIP ADVANCES, 2022, 12 (10)
[10] Effect of Defects on Spontaneous Polarization in Pure and Doped LiNbO3: First-Principles Calculations
Wang, Weiwei
Zheng, Dahuai
Hu, Mengyuan
Saeed, Shahzad
Liu, Hongde
Kong, Yongfa
Zhang, Lixin
Xu, Jingjun
MATERIALS, 2019, 12 (01)

← 1 2 3 4 5 →