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]
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页数：3
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