半导体中贵金属杂质Cu在GaP中的电子结构
Electronic structure of noble metal impurities in semiconductors: Cu in GaP
摘要：
本文提出了一种基于格林函数技术计算半导体中过渡金属杂质电子结构的数值方法。用LDA+U密度泛函方法计算了3d杂质的电子结构，用线性缀加平面波展开计算了主电子的格林函数.将该方法应用于GaP中Cu杂质的分析。计算结果与超原胞LDA程序中得到的结果进行了比较。结果表明，在格林函数方法中，Cu杂质具有未填充的3d壳层。这一结果为解释稀态Ga_{1-x} Cu_xP合金的磁有序性提供了一条途径。
英文摘要：
A numerical method for calculation of the electronic structure of transition metal impurities in semiconductors based on the Green function technique is developed. The electronic structure of 3d impurity is calculated within the LDA+U version of density functional method, whereas the host electron Green function is calculated by using the linearized augmented plane wave expansion. The method is applied to the Cu impurity in GaP. The results of calculations are compared with those obtained within the supercell LDA procedure. It is shown that in the Green function approach Cu impurity has an unfilled 3d shell. This result paves a way to explanation of the magnetic order in dilute Ga_{1-x}Cu_xP alloys.
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