Novel type of ferroelectricity in brownmillerite structures: A first-principles study

被引：13

作者：

Tian, Hao ^{[1
,2
,3
,4
,5
]}

Kuang, Xiao-Yu ^{[1
]}

Mao, Ai-Jie ^{[1
]}

Yang, Yurong ^{[2
,3
,4
,5
]}

Xiang, Hongjun ^{[2
,3
,6
]}

Xu, Changsong ^{[2
,3
]}

Sayedaghaee, S. Omid ^{[2
,7
]}

Iniguez, Jorge ^{[8
]}

Bellaiche, L. ^{[2
,3
]}

机构：

[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Sichuan, Peoples R China

[2] Univ Arkansas, Phys Dept, Fayetteville, AR 72701 USA

[3] Univ Arkansas, Inst Nanosci & Engn, Fayetteville, AR 72701 USA

[4] Nanjing Univ, Natl Lab Solid State Microstruct, Coll Engn & Appl Sci, Nanjing 210093, Jiangsu, Peoples R China

[5] Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China

[6] Fudan Univ, Dept Phys, Key Lab Computat Phys Sci, State Key Lab Surface Phys,Minist Educ, Shanghai 200433, Peoples R China

[7] Univ Arkansas, Microelect Photon Program, Fayetteville, AR 72701 USA

[8] LIST, Mat Res & Technol Dept, 5 Ave Hauts Fourneaux, L-4362 Esch Sur Alzette, Luxembourg

来源：

PHYSICAL REVIEW MATERIALS | 2018年 / 2卷 / 08期

基金：

中国国家自然科学基金;

关键词：

PHASE-TRANSITION; SRCOOX; PEROVSKITES; MEMORIES; CRYSTAL; DESIGN; OXIDES; ORDER; FILM;

D O I：

10.1103/PhysRevMaterials.2.084402

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations are conducted on two magnetic brownmillerites, namely, Ca2Co2O5 and Sr2Co2O5. Both systems possess a previously overlooked polar Pmc2(1) phase that is low in energy. This ferroelectric state is even predicted to be the ground state of Sr2Co2O5, which therefore renders such material multiferroic. Strikingly, the ferroelectricity associated with this Pmc2(1) phase involves an original energetic coupling that is linear in the polar mode, quadratic in another distortion, and linear in a third mode. Such ferroelectricity is therefore of a novel type, since it differs from previously reported proper, improper, hybrid improper, and triggered kinds of ferroelectricity.

引用

页数：5

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