Ab initio study of ferroelectric and nonlinear optical performance in BiFeO3 ultrathin films

被引：12

作者：

Ju, Sheng ^{[1
,2
]}

Cai, Tian-Yi ^{[1
,2
,3
]}

机构：

[1] Soochow Univ, Dept Phys, Suzhou 215006, Peoples R China

[2] Soochow Univ, Jiangsu Key Lab Thin Films, Suzhou 215006, Peoples R China

[3] Univ Texas Austin, Dept Phys, Austin, TX 78712 USA

来源：

APPLIED PHYSICS LETTERS | 2009年 / 95卷 / 11期

基金：

中国国家自然科学基金;

关键词：

AUGMENTED-WAVE METHOD; MOLECULAR-DYNAMICS; POLARIZATION; METALS;

D O I：

10.1063/1.3232215

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Density functional theory within the local density approximation plus on-site Coulomb repulsion is applied to investigate the crystal structure, electronic structure, multiferroism, linear, and nonlinear optical response in BiFeO3 ultrathin films, which are fabricated via epitaxial growth on (001)-oriented SrTiO3 substrates and have a strained P4mm phase. Born effective charges are calculated within the Berry-phase method and the spontaneous electric polarization is found to be 79 mu C/cm(2). The second-harmonic generation susceptibility, which can reach 7.5 x 10(-7) esu, undergoes a substantial change between different magnetic orderings. Our calculations demonstrate the existence of robust ferroelectric distortion and nonlinear optical response in these ultrathin films. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3232215]

引用

页数：3

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