期刊信息
- 刊名： 河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
- 主办： 河北师范大学
- ISSN： 1000-5854
- CN： 13-1061/N
- 中国科技核心期刊
- 中国期刊方阵入选期刊
- 中国高校优秀科技期刊
- 华北优秀期刊
- 河北省优秀科技期刊
Theoretical Calculation on Electronic Structure and Optical Properties of MgB2
摘要/Abstract
摘要：
基于密度泛函理论第一性原理,运用超软赝势平面波广义梯度近似方法,首先对MgB2晶体的结构进行了几何优化,得到与实验相符的晶格参数,然后对能带结构、态密度、复介电函数、折射率、发射谱、吸收谱、能量损失函数与能量的关系进行了理论计算.
Abstract：
The geometric structure of MgB2was optimized based on density functional theory,using ul-tra soft pseudo potential plane wave and generalized gradient approximation,and the lattice parametesrwere obtained which are consists with the experimental results.The energy band structure,density ofstates,complex dielectric function,refractive index,reflectivity spectrum,absorption spectrum,and lossfunction were calculated systematically.
关键词
Key words：
electronic structure
;
optical properties
;
density functional theory
;
MgB2