摘要
基于密度泛函理论的第一性原理计算方法,本文研究了高压对β-InSe弹性常数、机械性能和电子结构的影响.在0~20GPa范围内,随着压力的增大,β-InSe的晶格常数、晶胞体积逐渐减小,结构参数a/a0、c/c0、V/V0单调减小.在0~12GPa范围内,弹性模量G、E、B和泊松比v随着压力增大而增大,在16GPa时大幅减小,G、E、B分别减小了34.9%、53.3%、82.9%.随着压力增大,Se-In和In-In原子之间的电荷密度增大,Se-In原子之间的共价键增强,层间距减小.而且,β-InSe在20GPa时带隙消失,发生了半导体向半金属的相变.
Effects of high pressure on elastic constants,mechanical properties and electronic structures of β-InSe have been investigated by using first-principle calculation method based on density functional theory.With the pressure increased in the range of 0~20 GPa,lattice parameters and volume of β-InSe decreased gradually.Within the range of 0~12 GPa,elastic Moduli G,E,B and Poisson’s ratio v increased with the increase of pressure,and decreased significantly at 16 GPa.G,E and B decreased by 34.9%,53.3%and 82.9%,respectively.With the increase of pressure,the charge density between Se-In and In-In atoms increases,the covalent bond between Se-In atoms strengthens and the interlayer spacing decreases.In addition,the band gap ofβ-InSe is disappeared at 20 GPa,indicating that a semiconductor-semimetal phase transition has taken place.
作者
龚铁夫
宋述鹏
刘俊男
吴润
GONG Tie-Fu;SONG Shu-Peng;LIU Jun-Nan;WU Run(State Key Laboratory of Refractories and Metallurgy,Wuhan University of Science and Technology,Wuhan 430081,China;College of Materials Science and Metallurgical Engineering,Wuhan University of Science and Technology,Wuhan 430081,China)
出处
《原子与分子物理学报》
CAS
北大核心
2020年第1期89-94,共6页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(50901053,51771139)。
