高压下氯化钠型SnAs结构和电子性质的密度泛函理论研究  

Density functional theory study on the structural and electronic properties of NaCl-type SnAs under pressure

作　　者：陶雅乐 洪丹 刘正堂[2] 常相辉[1] 刘其军[1] TAO Ya-Le;HONG Dan;LIU Zheng-Tang;CHANG Xiang-Hui;LIU Qi-Jun(Bond and Band Engineering Group,Southwest Jiaotong University,Chengdu 610031,China;State Key Laboratory of Solidification Processing,Northwestern Polytechnical University,Xi’an 710072,China)

机构地区：[1]西南交通大学键带工程组,成都610031 [2]西北工业大学凝固技术国家重点实验室,西安710072

出　　处：《原子与分子物理学报》2023年第3期109-114,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(12147208);中央高校基本科研业务费专项基金(2682020ZT102)。

摘　　要：基于第一性原理计算方法研究了高压对氯化钠型SnAs结构和电子特性的影响.计算结果表明,晶格参数随着压力的增加而减小;状态密度显示随着压力的增加,As-p态的减小导致了SnAs电导率降低.通过对电荷密度和Mulliken重叠布居的研究,分析了Sn和As原子之间的键合情况,表明了SnAs中共价键随着压力的增加而增强.进一步分析得知费米能级电子态密度的降低,可能导致了Tc的降低.The effects of pressure on the structure and electronic properties of NaCl-type SnAs were investigated based on first-principles calculations.Calculations show that the lattice parameter decreases with the increasing pressure.The density of states shows that the decrease in As-p states leads to a decrease in the conductivity of SnAs with the increasing pressure.Through the study of charge density and Mulliken overlapping population,the bonding between Sn and As atoms was analyzed,and it was shown that the covalent bond in SnAs increased with the increase of pressure.Further analysis shows that the reduction of the density of electronic states at the Fermi level may lead to the reduction of Tc.

关 键 词：第一性原理计算 SnAs 电子性质 高压 

分 类 号：O482[理学—固体物理]