First-principles calculations for Li insertion into InSb.

Benedek, R. ; Vaughey, J. T. ; Thackeray, M. M. ; Yang, L. H. ; Prasad, R.

Technical Information Center Oak Ridge Tennessee

关键词: Lithium;    Anodes;    Density;    Functional theory;    Zinc;   

RP-ID  :  DE2001757540

学科分类：工程和技术（综合）

美国|英语

来源: National Technical Reports Library

【 摘 要 】

First-principles calculations are presented for the zinc-blend-structure compound InSb, a candidate anode material for Li batteries. The atomic structure of InSb during Li insertion is discussed in the light of local density functional theory calculations based on plane-wave pseudopotential and linear muffin tin orbital methods.