Li_3Sn的电子和几何结构:第一原理计算

Electronic Structure and Geometry of Li_3Sn:First-principles Calculation

CuSn化合物在近来的锂电池负极材料研究中引起了相当的重视.使用基于混合基表示的第一原理赝势法,研究了Li插入CuSn完全替代了Cu而且占满所有间隙位置后形成的Li3Sn的电子与几何结构性质.给出了其"结构～能量"关系图,电子能带结构,电子态密度以及电荷密度分布等.

Compound CuSn has attracted a great attention in recent investigations as an anode material for lithium batteries. We have employed the mixedbasis normconserving nonlocal pseudopotentials method to study the electronic structure and geometry of Li3Sn which is the resultant of Li inserting into CuSn with all Cu atoms substituted by Li and all interstitial positions also occupied by Li. The 'structure～cohesive energy' diagram, band structure, electronic density of states and charge density contour plots for CuSn are also presented.