人工晶体学报2018，Vol.47Issue(4)：777-783,7.
BiF3弹性性质和电子性质的第一性原理计算
First-principles Calculations on Elastic and Electronic Properties of BiF3
摘要
Abstract
First-principles pseudopotential approach based on density functional theory(DFT)was used to calculate the structural,elastic and electronic properties of BiF 3.The calculated results indicate that the orthorhombic Pnma structure of BiF3is stable at zero pressure.Orthorhombic Pnma structure is more mechanically stable from 0 GPa to 45 GPa.BiF3presents better brittle manner and larger elastic anisotropy. The calculated bulk modulus,shear modulus,and the Young's modulus are 27.9 GPa,25.7 GPa,and 58. 9 GPa at zero pressure,respectively.The Poisson's ratio is 0.15 and the Debye temperature is 244 K.The analysis of electronic properties reveals that the bandgap of BiF 3is 4.69 eV at 0 GPa.The conduction band of the structure has a shift tendency toward higher energy,and the valence band has a shift tendency toward lower energy with increasing pressure.BiF3is the mixtures of covalent and ionic bonds.关键词
BiF3/第一性原理/弹性性质/电子性质Key words
BiF3/first-principle/elastic property/electronic property分类
数理科学引用本文复制引用
孙霄霄,周振翔,赵祥敏,陈玉强..BiF3弹性性质和电子性质的第一性原理计算[J].人工晶体学报,2018,47(4):777-783,7.基金项目
黑龙江省教育厅科学技术研究项目(1352MSYYB013) （1352MSYYB013）
牡丹江师范学院一般项目(YB201602) （YB201602）
