LiNiPO_4声子谱和热力学性质第一性原理研究  

First-principles calculations of phonon and thermodynamic properties of LiNiPO_4

作　　者：何卫中[1] 方志杰[1] 

机构地区：[1]广西科技大学理学院,广西柳州545006

出　　处：《广西科技大学学报》2014年第4期14-18,共5页Journal of Guangxi University of Science and Technology

基　　金：国家自然科学基金项目(11147195;1146003);广西理工实验中心经费(LGZXKF201204)资助

摘　　要：采用基于第一性原理的密度泛函理论,对LiNiPO_4晶体的声子谱和热力学性质进行计算,并对其声子谱和声子态密度进行讨论.计算结果表明LiNiPO_4的晶体结构是稳定的.3类不同位置的O原子所起的作用各不相同.声子谱声频支和光频支的低频部分主要来源于Li,Ni原子,光频支的高频部分主要来源于P原子.The phonon and thermodynamic properties of LiNiPO4 are investigated by performing the density functional theory. The phonon spectra and phonon density of states have been discussed. The results demonstrate that the structure of LiNiPO4 is stable and the Oxygen atom at different position plays different role in interacting with other atoms. The density of states mostly composed of P states at high frequency and mostly composed of Li and Ni states at low frequency.

关 键 词：LiNiPO4 第一性原理 声子谱 声子态密度 

分 类 号：O415[理学—理论物理]