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用第三近邻紧束缚的基体的能带,计算了Si中深能级杂质的A1,T2对称波函数,并同现有的TB计算结果进行了比较。定量地给出了在TB框架中不同的能带近似给波函数带来的分散性。Numerical results of A1, T2 symmetric sp3 bonded deep level wave function in Si arc calculated in the third neighbors TB frame work, and compared with the existing TB calculations. The influence of different band structure approach on the wave function is given quantitatively.







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