MgO能带结构的LMTO-ASA计算

LMTO-ASA Band Structure Calculation of MgO

来用LMTO-ASA能带从头计算方法计算MgO晶体的能带结构,根据添加空球与否和对d态处理方法的不同,分成四种不同的计算方案,结果表明,其中添加空球并利用Lowdin微扰法计入空d态的计算方案所得的结果与从头计算的赝势法的计算结果相当符合,该方案仅用16×16阶久期方程,计算量小,准确性高,可以给出MgO的合理的能带结构。

An ab-initio LMTO-ASA method is used to calculate the band structure MgO crystal. Pour calculation programs are provided based on whether to insert the empty atom-spheres and how to treat the d-states. The calculation indicates the results obtained from the program of inserting the empty atom-spheres and treating the empty d-states in the matrix element calculations using a lowdin perturbation technique well accord with those from pseudopotential - LDA mathod. This program is proved to be efficient in calculating MgO band structure. Even if the program only uses a small secular equation with a size of 16×16, it gives reasonable MgO band structure.