Electronic Structures and Geometries of LiAl

Authors

Liang-gen Wu, Dept. of Phys., Xiamen Univ., Xianmen 361005, China; Lab. for Physical of Solid Surfaces, Xiamen Univ., Xiamen 361005, China
Rong-qin Wu, Dept. of Phys., Xiamen Univ., Xianmen 361005, China; Lab. for Physical of Solid Surfaces, Xiamen Univ., Xiamen 361005, China
Li-juan Chen, Dept. of Phys., Xiamen Univ., Xianmen 361005, China; Lab. for Physical of Solid Surfaces, Xiamen Univ., Xiamen 361005, China
Zi-zhong Zhu, Dept. of Phys., Xiamen Univ., Xianmen 361005, China; Lab. for Physical of Solid Surfaces, Xiamen Univ., Xiamen 361005, ChinaFollow
Yong Yang, Dept. of Phys., Xiamen Univ., Xianmen 361005, China; Lab. for Physical of Solid Surfaces, Xiamen Univ., Xiamen 361005, China

Corresponding Author

Zi-zhong Zhu(zzhu@xmu.edu.cn)

Abstract

LiAl is an important anode material for lithium batteries. Based on the plane-wave method and first-principles pseudopotentials, the electronic and geometric properties of LiAl have been studied. The cohesive energies versus volumes of unit cell, energy band structures, electronic density of states and charge density distributions of LiAl under some important structures are presented. The reason of B32-structure as the ground-state of LiAl crystal has also been elucidated, which is owing to Al-Al atoms in B32-structure form strong diamond-type covalent bonds. The present theoretical ground state structure of LiAl is consistent with the experimental and other theoretical results.

Keywords

LiAl, Electronicstructures, Crystal structures, Abinitiocalculations

DOI Link

https://doi.org/10.61558/2993-074X.1530

Publication Date

2003-11-28

Online Available Date

2003-11-28

Revised Date

2003-02-08

Received Date

2002-10-21

Recommended Citation

Liang-gen Wu, Rong-qin Wu, Li-juan Chen, Zi-zhong Zhu, Yong Yang. Electronic Structures and Geometries of LiAl[J]. Journal of Electrochemistry, 2003 , 9(4): 439-444.
DOI: 10.61558/2993-074X.1530
Available at: https://jelectrochem.xmu.edu.cn/journal/vol9/iss4/10