物理学报2011，Vol.60Issue(8)：571-577,7.
LiNH2的晶格动力学、介电性质和热力学性质第一性原理研究
Lattice dynamical,dielectric and thermodynamic properties of LiNH2 from first principles
摘要
Abstract
The lattice dynamical,dielectric properties and thermodynamic properties of LiNH2 are investigated by first principles calculations.Based on the density functional perturbation theory within the framework of linear response theory,the phonon dispersion curves and the phonon density of phonon states throughout the Brillouin zone are obtained.The calculated frequencies of the Raman active and infrared active modes are compared with previous experimental and theoretical results,and Born effective charge tensor as well as electronic dielectric permittivity tensor is presented.We find that the Born effective charge tensor of LiNH2 has quite small anisotropy.These calculated results are in good agreement with available experimental and theoretical values.Furthermore,the thermodynamic functions are predicted using the phonon density of states.关键词
密度泛函理论/晶格动力学/热力学性质/第一性原理计算Key words
density functional theory/lattice dynamics/thermodynamic properties/first principles calculation分类
化学化工引用本文复制引用
李雪梅,韩会磊,何光普..LiNH2的晶格动力学、介电性质和热力学性质第一性原理研究[J].物理学报,2011,60(8):571-577,7.基金项目
四川省教育厅自然科学基金重点项目 （）
乐山师范学院科研基金（批准号：Z1019）资助的课题 （）
