【摘要】 在广义梯度近似 (GGA)下 ,利用全电势线性缀加平面波法 (FLAPW)计算了钽酸钠 (NaTaO3)的电子结构 .为了进一步理解原子间的相互作用 ;计算了NaTaO3的态密度、能带结构、电子密度 .通过对态密度的分析 ,发现在钽原子 3d电子和氧原子 2p电子之间存在强烈的轨道杂化 .对电子密度和能带的分析也得出同样的结论 .NaTaO3晶体中有两种电子相互作用 ,一种是钽原子和氧原子之间存在的共价相互作用 ,另一种是钠 (Na)和氧化钽 (TaO3)基团之间的离子相互作用更多还原

【Abstract】 The electronic structure of cubic is NaTaO 3 reported.The full potential linearized augmented plane wave method is used and exchange-correlation effects are treated by the generalized gradient approximation.In order to understand the density of states analysis,we conclude that there is significant hybridization between Ta dstates and O p states.This is consistent with the analysis of the band structure and the change density distribution.There are two kinds of electronic interactions in the crystal.The interaction between Ta and O is covalent and the interaction between the Na and TaO 3 is ionic.更多还原