原子与分子物理学报Issue(4)：653-659,7.DOI:10.3969/j.issn.1000-0364.2015.08.023
α－BeH2电子结构与光学性质的第一性原理研究
First principles study of electronic and optical properties of α-BeH2
彭敏 1韦建军 2张季 1刘丽1
作者信息
- 1. 新疆工程学院基础部，乌鲁木齐830091
- 2. 四川大学原子与分子物理研究所，成都 610065
- 折叠
摘要
Abstract
The structural, electronic and optical properties ofα-BeH2 were investigated using the pseudo-po-tential plane wave method within the generalized gradient approximation in the frame of the density functional the-ory.The ground state properties, such as lattice constant a and bulk modulus B0 , were calculated.These results are in good agreement with the experimental and other theoretical data.According to the band structural theory, we have studied the band structure, density of states ( DOS) and partial density of states ( PDOS) forα-BeH2 at the ground state.We found thatα-BeH2 is a direct band gap semi-conductive material with the band gap 5.44 eV.The result is smaller than that in literature.This is because in response to the band gap or magnetic coupling theory, the calculated results using the local density approximation ( LDA) or generalized gradient ap-proximation ( GGA) within the first principles are smaller than those using other method.We investigated the Mulliken charge and population of α-BeH2.It is indicated that α-BeH2 is a mix bond chemical compound consisting of ionic bond and covalent bond.The total charge of α-BeH2 derives from H 1s, Be 2s and 2p or-bits, respectively.At the same time, the dielectric function, adsorption coefficient, refractive index, reflection coefficient and loss function ofα-BeH2 were calculated and investigated.关键词
第一性原理/α-BeH2/光学性质/介电函数Key words
First principles/α-BeH2/Optical properties/Dielectric function分类
数理科学引用本文复制引用
彭敏,韦建军,张季,刘丽..α－BeH2电子结构与光学性质的第一性原理研究[J].原子与分子物理学报,2015,(4):653-659,7.
