AsI_3电子结构与弹性性质的第一性原理研究  

The electronic structure and elastic properties of AsI_3: first-principles calculations

作　　者：孙霄霄[1] 李敏君[1] 赵祥敏[1] 陈玉强[1] 李聪[2] 

机构地区：[1]牡丹江师范学院工学院,牡丹江157012 [2]牡丹江师范学院理学院,牡丹江157012

出　　处：《原子与分子物理学报》2015年第5期879-884,共6页Journal of Atomic and Molecular Physics

基　　金：黑龙江省教育厅科学技术研究项目资助(12543080)

摘　　要：采用基于密度泛函理论的第一性原理赝势方法,对AsI3的平衡态晶格常数、弹性常数和电子结构进行了研究.研究结果表明,R-3结构的AsI3在零压下是稳定的,优化得到的平衡结构参数与实验值符合的很好.AsI3是脆性材料,具有大的弹性各向异性特征.R-3相AsI3的块体模量、剪切模量和杨氏模量分别为14.2GPa,9.8GPa和23.9GPa,泊松比为0.22,德拜温度是163K.能带结构计算表明,AsI3是带隙为2.34eV的间接带隙半导体.AsI3的化学键是弱共价键和离子键的混合.We employ first -principles pseudopotential method based on density functional theory to mveshgate the equilibrium lattice parameters, elastic and electronic properties of AsI3. The calculated results indicate that the rhombohedral R - 3 structure of AsI3 is stable at zero pressure and the equilibrium structural parameters agree well with the experimental values. For AsI3, the calculated bulk modulus, shear modulus, and the Young＇ s modulus are 14.2 GPa, 9.8 GPa, and 23.9 GPa, respectively. The Poisson＇ s ratio is 0. 22 and the Debye tem- perature is 163 K. AsI3 presents larger elastic anisotropy, better ductility and stronger compressibility. The calculations of band structure show that AsI3 is an indirect band - gap semiconductor with band gap （ - 2. 34 eV）. The analysis of the charge density distribution demonstrates that AsI3 is of the mixtures of weak covalent and ionic bonds.

关 键 词：As I3 各向异性 第一性原理 电子性质 

分 类 号：O472[理学—半导体物理]