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对GaxAlyIn1-x-yN四元合金材料进行了第一原理的虚晶近似计算.分别计算了在两种不同晶体结构,即纤锌矿结构和闪锌矿结构下的合金电子结构,特别是能隙随混晶比(x,y)的变化.得出了纤锌矿结构下能隙Eg和组分(x,y)的关系式.The results of first-principles virtual-crystal calculations for the GaxAlyIn1-x-yN disordered alloys are presented. Electronic structures and energy gaps of the alloy with zinc blende and wurtzite structures have been studied as a function of composition (x,y) for the whole range (x,y=0 to 1). The energy gap of the alloy Eg(x,y) with a wurtzite structure has been found.







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