【摘要】 本文在Koster-Slater格林函数方法和在位(on site)势近似的基础上,提出了一个计算替代杂质对的完整方法,并成功地应用于GaP中O替代杂质对。第一次给出了O-Zn和O-Cd对的波函数。我们发现波函数主要集中在O周围4个格点并指向O的化学键上。然而在这4个键上,波函数的分量并不相等,在O—杂质键上的分量要比其它键上的值小。杂质的排斥势越大,则分量值的不平衡越明显。而波函数的其余部分较为平坦地分布在一相当大的空间内。更多还原

【Abstract】 By using Koster-Slater Green’s function method and on-site defect potential approximation, a systematic method of A1 symmetric deep level wavefunction calculation of substitutional defect pairs is worked out. The method is applied to the spectator-oxygen pairs in GaP successfully. The Zn-O and Cd-O pair wavefunctions are obtained for the first time. The wavefunction is mainly concentrated on four bonds which locate at four nearest neighbour sites of oxygen center and point toward the oxygen. Nevertheless, the four bonds are not in the equal weight. The component of the bond which links spectator with oxygen is reduced in comparison with other three and it is more reduced for more electropositive spectator. The rest part of the wavefunction extends diversely over a wide range of space.更多还原