四川大学学报（自然科学版）2018，Vol.55Issue(4)：775-780,6.DOI:10.3969/j.issn.0490-6756.2018.04.020
高压下CrB4的结构和电子性质的第一性原理计算
First-principles calculations of structural and electronic properties of CrB4 under high pressure
摘要
Abstract
We present a detailed theoretical study for the structural and electronic properties of the new synthesized hard material CrB4 under pressure ranging from 0 to 100 GPa by first-principles calculations with density functional theory in this paper.The results at zero pressure are in good agreement with the available theoretical and experimental values.The pressure dependence of structure,bond length,the Mulliken overlap population of B-B bonds and Cr-B bond,density of states (DOS) and PDOS are successfully calculated and discussed.The calculated pressure dependence of structural property shows that both structural parameters and covalent bonds of CrB4 are insensitive to the pressure,the results strongly support that the high hardness of CrB4 compounds is derived from the feature of B-B bonds cage.The B-B covalent bonds as bonds cage enhance the resistance to shear deformation and improve the hardness.关键词
CrB4/第一性原理计算/电子性质/高压Key words
CrB4/First-principles calculation/Electronic property/High pressure分类
数理科学引用本文复制引用
张岩文,张吉东..高压下CrB4的结构和电子性质的第一性原理计算[J].四川大学学报（自然科学版）,2018,55(4):775-780,6.基金项目
石河子大学应用基础研究青年项目(2014ZRKXYQ08) （2014ZRKXYQ08）
国家自然科学基金(21363019) （21363019）
