LiCoO_2的体态几何与电子结构的理论研究  

Theoretical Study on the Geometry and Electronic Structure of the Bulk LiCoO_2

作　　者：胡利云[1] 杨琪[2] 嵇英华[1] 欧阳楚英[1] 

机构地区：[1]江西师范大学物理与通信电子学院,江西南昌330027 [2]江西财经大学信息学院,江西南昌330013

出　　处：《江西师范大学学报（自然科学版）》2004年第6期518-524,共7页Journal of Jiangxi Normal University(Natural Science Edition)

基　　金：江西省自然科学基金资助项目 (No.0 3 1 2 0 1 9)

摘　　要：采用基于局域密度泛函理论和第一性原理赝势法 ,选择GGA交换关联势 ,使用自洽投影缀加平面波方法 ,对锂离子电池正极材料LiCoO2 的原子几何结构与电子结构进行了理论研究 .给出了其结构———总体态密度与分波态密度、电荷密度分布以及能带结构等 ,并对三种超晶胞模型进行了简要对比研究 .计算结果表明 :三种模型在计算上是等价的 ;完全驰豫后所得的晶体结构、晶格常数。The geometry and electronic structure of bulk cathode material LiCoO_2 have been studied the oretically using the first-principles projector augmented-wave method within the generalized gradient approximation (GGA), based on the local density functional theory (DFT).The total density of states,the partial density of states,the band structure, and the valance electron chargedensity contours have been shown. In this paper, three supercell models are compared with each other simply. It is found that three supercell models are identical, and that the crystal structure, lattice constant,the electronic structure and the band structure obtained by our calculations are in good agreement with other theoretical results and experimental data.

关 键 词：电子结构 自洽 能带结构 等价 赝势 密度泛函理论 第一性原理 几何 计算结果 理论研究 

分 类 号：N03[自然科学总论—科学技术哲学] G633.63[文化科学—教育学]