中北大学学报（自然科学版）2018，Vol.39Issue(2)：225-229,5.DOI:10.3969/j.issn.1673-3193.2018.02.020
HSE06方法研究CaB6电子结构、成键特性以及理论光学性质
Electronic Structure,Bonds and Optical Properties of CaB6Calculated Using the HSE06 Method
摘要
Abstract
The first-principles hybrid density function theory with the HSE06 method was used to calcu-late the electronic structure,bonds and optical properties of CaB6,and the results were compared with the results from GGA-PBE method.The calculations show that CaB6 is a kind of direct semiconductor with a HSE06 band gap of 0.745 eV,which is consistent well with the experimental results.The va-lence bands and conduction bands near Fermi surface are composed of B 2p and Ca 3d states,respective-ly.The Mulliken population analysis show that the charge transfer from Ca to B are 1.74e calculated by the GGA-PBE and 1.87e calculated by the HSE06 method.Respectively,indicating that covalent nature and ionic nature both exists in CaB6.The peaks in imaginary parts of the dielectric function from the HSE06 method are located at higher energy position than that of GGA-PBE method,which is relevant to the broadened energy gap in the HSE06 method.关键词
CaB6/第一性原理/电子结构/HSE06方法Key words
CaB6/first-principles/electronic structure/HSE06 method分类
数理科学引用本文复制引用
徐娟娟,陈晨,杨洪军..HSE06方法研究CaB6电子结构、成键特性以及理论光学性质[J].中北大学学报（自然科学版）,2018,39(2):225-229,5.基金项目
内蒙古自治区高等学校科学研究资助项目(NJZY16558) （NJZY16558）
