摘要
该论文对新合成超硬材料CrB_4的结构和电子性质从0~100GPa的压力范围内,采用密度泛函理论下的第一性原理计算进行了详细地理论研究.在零压力下的结果与现有的理论和实验值吻合得很好.计算了CrB_4的结构,键长,B-B、Cr-B键的Mulliken重叠布居,态密度(DOS)和PDOS等随压力的依赖,并进行了讨论.计算出的结构性质与压力的关系表明,结构参数和CrB_4共价键对压力不敏感,有力地支持了CrB_4化合物的高硬度是来自于B-B笼这一特点.
We present a detailed theoretical study for the structural and electronic properties of the new synthesized hard material CrB4 under pressure ranging from 0 GPa 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.
作者
张岩文
张吉东
ZHANG Yan-Wen;ZHANG Ji-Dong(Department of Physics, Faculty of Science, Shihezi University, Shihezi 832003, Chin)
出处
《四川大学学报(自然科学版)》
CAS
CSCD
北大核心
2018年第4期775-780,共6页
Journal of Sichuan University(Natural Science Edition)
基金
石河子大学应用基础研究青年项目(2014ZRKXYQ08)
国家自然科学基金(21363019)
关键词
CrB4
第一性原理计算
电子性质
高压
CrB4
First-principles calculation
Electronic property
High pressure