元素晶体结合能:应用线性化缀加平面波法的全面研究

计算物理 ›› 1999, Vol. 16 ›› Issue (4): 372-394.

元素晶体结合能:应用线性化缀加平面波法的全面研究

耿文通, 周玉美, 王鼎盛

中国科学院物理研究所表面物理实验室和凝聚态物理中心

收稿日期:1998-04-16 出版日期:1999-07-25 发布日期:1999-07-25
作者简介:耿文通,男,29,博士,北京603信箱(91),100080
基金资助:
国家自然科学基金会(59771025)及国家"攀登计划"资助项目

Cohesive energy of elemental crystals:extended application of the linearized augmented planewave band method

Geng Wentong, Zhou Yumei, Wang Dingsheng

Laboratory for Surface Physics, Institute of Physics, and Center for Condensed Matter Physics, Academia Sinica, Beijing 100080

Received:1998-04-16 Online:1999-07-25 Published:1999-07-25

摘要/Abstract

摘要： 应用自洽和全电子的线性化缀加平面波方法,在密度泛函近似和间隙区完整势函数近似下,计算了58种元素晶体的结合能。它们不但包括简单金属、贵金属和过渡金属,还包括共价固体和惰性气体原子组成的固体。在这样广的对象范围内,仔细讨论了获得高精度结果的统一的计算条件和方法。数值结果与实验和其它能带计算结果进行了比较。

关键词: 结合能, 能带计算

Abstract: All-electron self-consistent linearized augmented planewave band method in the local spin density functional and warped muffin tin approximation is used to calculate the cohesive energy of as many as 58 elemental crystals including not only simple, noble and transition metals, but also the covalent and inert gas so lids. Calculation scheme for achieving good results for this wide range of cryst a ls is thoroughly discussed. The numerical results are in general agreement with those of other band-structure methods and the experimental data.

Key words: cohesive energy, band calculation

中图分类号:

耿文通, 周玉美, 王鼎盛. 元素晶体结合能:应用线性化缀加平面波法的全面研究[J]. 计算物理, 1999, 16(4): 372-394.

Geng Wentong, Zhou Yumei, Wang Dingsheng. Cohesive energy of elemental crystals:extended application of the linearized augmented planewave band method[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 1999, 16(4): 372-394.