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利用文献[1]中的基本方程组和Vogl等人的紧束缚哈密顿量,计算了以GaAs,GaP为代表的极性半导体中理想双空位的A1,E态的波函数。计算表明,理想双空位态的波函数在靠近As空位或P空位处的三个Ga原子处具有最大几率,波函数的其余部分随着离缺陷距离的增加而缓慢非单调地递减。The wavefunctions of the A1 and E states of the ideal divacancy in GaAs, GaP are calculated using the basic equations given in ref. [1] and the tight-binding Hamiltonian given by P. Vogl et al. It is shown that the largest part of the wavefunctions of divacancy states is on the three nearest Ga atoms of the As or P vacancy, the rest part of the wavefunction decreases slowly and non-monotonically as the distance from the defect increases.
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