摘要
采用基于密度泛函理论的第一性原理方法对β-ThSi_(2)晶体的晶格结构、弹性性质和电子能带结构进行了研究。通过对其弹性常数和弹性模量的计算,分析了晶格结构稳定性、相关的力学性质以及弹性各向异性;通过电子结构的计算,研究了电学性质和成键特性。
The crystal structure,elastic property and electronic band structure ofβ-ThSi_(2) are studied using the first-principles calculations.The crystal stability,mechanical properties and elastic anisotropy are analyzed based on the elastic constants and elastic moduli.Furthermore,the electrical properties and bonding characteristics are studied through the calculation of the electronic structure.These results support the further study and application of the compound.
作者
郭永亮
陈俊彩
刘潇
孔慧君
焦照勇
GUO Yongliang;CHEN Juncai;LIU Xiao;KONG Huijun;JIAO Zhaoyong(School of Science,Henan Institute of Technology,Xinxiang 453003,China;School of Physics,Henan Normal University,Xinxiang 453007,China;College of Cable Engineering,Henan Institute of Technology,Xinxiang 453003,China)
出处
《河南工学院学报》
CAS
2021年第1期28-31,38,共5页
Journal of Henan Institute of Technology
基金
河南省教育厅高等学校重点科研项目(20A140007)
国家自然科学基金项目(11904081)。
关键词
弹性性质
电子结构
第一性原理计算
elastic property
electronic structure
first-principles calculation
