Electronic Structures and Geometries of LiAl

Authors

Liang-gen Wu, 1. Dept. of phys., Xiamen Univ., Xianmen 361005, China, Lab. for Physical of Solid Surfaces, Xiamen Univ., Xiamen 361005, China);
Rong-qin Wu, 1. Dept. of phys., Xiamen Univ., Xianmen 361005, China,  Lab. for Physical of Solid Surfaces, Xiamen Univ., Xiamen 361005, China);
Li-juan Chen, 1. Dept. of phys., Xiamen Univ., Xianmen 361005, China,  Lab. for Physical of Solid Surfaces, Xiamen Univ., Xiamen 361005, China);
Zi-zhong Zhu, 1. Dept. of phys., Xiamen Univ., Xianmen 361005, China,  Lab. for Physical of Solid Surfaces, Xiamen Univ., Xiamen 361005, China);
Yong Yang, 1. Dept. of phys., Xiamen Univ., Xianmen 361005, China,  Lab. for Physical of Solid Surfaces, Xiamen Univ., Xiamen 361005, China);

Corresponding Author

Zi_zhong Zhu

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.

DOI Link

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

Publication Date

2003-11-28

Online Available Date

2003-11-28

Revised Date

2003-11-28

Received Date

2003-11-28

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

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