CAJ | 학술논문

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14．2 GPa,9．8 GPa和23．9 GPa,泊松比为0．22,德拜温度是163 K．能带结构计算表明,AsI3是带隙为2．34 eV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．
채용기우밀도범함이론적제일성원리안세방법,대AsI3적평형태정격상수、탄성상수화전자결구진행료연구．연구결과표명,R-3결구적AsI3재령압하시은정적,우화득도적평형결구삼수여실험치부합적흔호． AsI3시취성재료,구유대적탄성각향이성특정． R-3상AsI3적괴체모량、전절모량화양씨모량분별위14．2 GPa,9．8 GPa화23．9 GPa,박송비위0．22,덕배온도시163 K．능대결구계산표명,AsI3시대극위2．34 eV적간접대극반도체． AsI3적화학건시약공개건화리자건적혼합．
We employ first-principles pseudopotential method based on density functional theory to investigate 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 cal-culations 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.