The first-principles calculations on trigonal and hexagonal structures of BiFeO3

被引：7

作者：

Wang, Fengqi ^{[1
]}

Lv, Shiyi ^{[1
]}

Fu, Chunlin ^{[1
]}

Zhang, Chaoyang ^{[2
]}

机构：

[1] Chongqing Univ Sci & Technol, Sch Met & Mat Engn, Chongqing 401331, Peoples R China

[2] CAEP, Inst Chem Mat, Mianyang, Sichuan, Peoples R China

来源：

FERROELECTRICS | 2017年 / 520卷 / 01期

基金：

中国国家自然科学基金;

关键词：

First-principles; BiFeO3; trigonal structure; hexagonal structure; MAGNETIC-PROPERTIES; TRANSITION;

D O I：

10.1080/00150193.2017.1388763

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The band structures, density of states and optical properties of trigonal and hexagonal structures of BiFeO3 (BFO) were calculated by density functional theory (DFT) pseudo-potential plane-wave method and generalized gradient approximation (GGA). The calculated band structure of hexagonal exhibits an indirect band-gap with an energy gap of 2.606 eV, which is larger than that of trigonal structure (direct band-gap around 2.401 eV). Ferromagnetism and ionicity of hexagonal structure are better than that of trigonal. From the spectrogram of absorption and conductivity, it is found that the absorption process of BFO includes lattice vibration absorption and intrinsic absorption.

引用

页码：177 / 183

页数：7

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