摘要
采用基于密度泛函理论的第一性原理计算方法研究了RuB和TcB的晶体结构、弹性和电子结构等性质.对于每种化合物,分别考虑了两种可能的结构(WC、ZnS).研究结果表明:对RuB和TcB而言WC型结构更稳定,WC型结构的RuB具有较大的体弹模量、剪切模量和杨氏模量,说明WC结构的RuB具有优良的弹性性质.计算的电子态密度表明WC型的RuB和TcB均为金属性体系.
The crystal structure,elastic,and electronic structure properties of RuB and TcB have been studied using the first-principle calculations.For each compound,we consider two types of structure（WC,ZnS structure）.It is found that for RuB and TcB,the WC type structure is more stable than the ZnS one.WC-type RuB has large bulk modulus,shear modulus,and Young＇s modulus.The calculated density of states shows the two compounds are metallic.
出处
《河南大学学报（自然科学版）》
CAS
北大核心
2011年第5期460-463,共4页
Journal of Henan University:Natural Science
基金
国家自然科学基金资助项目(21071045)
关键词
第一性原理计算
弹性性质
电子结构
first principle calculation
elastic constant
electronic property
