电化学2021，Vol.27Issue(3)：339-350,12.DOI:10.13208/j.electrochem.210302
ANiN(A=Li,Na,Mg,Ca)的结构、热力学、弹性和电子性质的第一性原理研究
Structural,Dynamic,Elastic and Electronic Properties of ANiN(A=Li,Na,Mg,Ca):First-Principles Calculations
摘要
Abstract
Ternary transition metal nitrides ANiN(A=Li,Na,Mg,Ca)are potential electrode materials for rechargeable batter-ies.The physical properties,such as the thermodynamic stability,the electronic band gap as well as the elastic stability,are impor-tant for their battery applications.Here,comparative studies are performed for the structural,dynamic,elastic and electronic proper-ties of ANiN by the first-principles method.The calculations on the cohesive energy versus unit-cell volume and phonon spectra are employed to determine the most stable structures of ANiN.The calculated elastic constants of the most stable structures indicate that the Born-Huang criterion for the elastic stability can all be satisfied,showing the elastic stability of the materials.The electronic structures calculations suggest that LiNiN and CaNiN are half-metals,MgNiN is magnetic metal,while NaNiN is a common metal.The magnetization of the materials is understood by the Stoner theory.Furthermore,the charge density plots have been used to illus-trate the bonding between Ni and N atoms,which is mainly ionic mixed with covalent.关键词
ANiN(A=Li,Na,Mg,Ca)/结构稳定性/电子性质/第一性原理计算Key words
ANiN(A=Li,Na,Mg,Ca)/structural stability/electronic properties/first-principles calculations引用本文复制引用
黄夏敏,张丽红,吴顺情,杨勇,朱梓忠..ANiN(A=Li,Na,Mg,Ca)的结构、热力学、弹性和电子性质的第一性原理研究[J].电化学,2021,27(3):339-350,12.基金项目
This work is supported by the National Key R&D Program of China(Grant Nos.2016YFA0202601 and2016YFB0901502). （Grant Nos.2016YFA0202601 and2016YFB0901502）
