Al_xGa_（1－x）As虚晶近似LMTO能带的自洽计算

Self-consistent Virtual Crystal Calculation of Electronic Structure for Al_xGa_(1-x)As Alloy

对于包含芯态的全电子势的ＬＭＴＯ－ＡＳＡ能带计算方法，建议用一种虚晶近似的合金能带计算方法（ＬＭＴＯ－ＡＳＡ－ＶＣＡ），文中着重研究该方法的能带自洽迭代计算方案，在Ａｌ＿ｘＧａ＿（１－ｘ）Ａｓ合金能带计算中获得合理的虚晶近似的能带结构。

A method of virtual crystal approximation calculation is suggested,which is basedon the all-electron scalar relativistic LMTO-ASA band structure method.The self-consistent iterarioncalculation approach in this method is emphasized,The application of this method to Al_xGa_(1-x)As alloyproduces reasonable virtual crystal band structures.