关键词: LiAl, 电子结构, 晶体结构, 理论计算

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.