InSb的锂嵌入形成能第一原理计算

InSb材料在近来的锂离子电池负极材料研究中受到了重视.使用基于局域密度泛函理论的第一原理赝势法，计算了锂离子电池非碳类负极材料InSb各种锂嵌入情况时的形成能以及相应的电子结构.讨论了锂嵌入时的体积变化、能带结构、电子态密度以及电荷分布等性质.计算发现，闪锌矿结构的InSb材料，锂嵌入到主体材料的间隙位置时的形成能平均每个锂原子都在2.2eV左右. 关键词： InSb 锂嵌入形成能 电子结构 第一原理计算

First-principles calculation on the formation energies oflithium insertion in In Sb

InSb as an anode material in lithium batteries has attracted considerable attention in recent investigations. An ab initio method with norm-conserving non-local pseudopotentials based on the local density functional theory has been used to investigate the non-carbon-bearing anode material InSb for lithium batteries. The formation energies of lithium intercalation and their electronic structures have been calculated. The changes of volume, band structures, electronic density of states and charge density contour plots for lithium intercalation in InSb are also discussed. We found that the formation energies of Li insertion in InSb are all about 2.2 eV per Li atom.