Prediction of a low-spin ground state in the GaAs:V2+ impurity system.
Prediction of a low-spin ground state in the GaAs:V2+ impurity system.
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GaAs:V2 杂质系统中低自旋基态的预测。
DOI：
10.1103/physrevb.33.2961
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发表时间：
1986
期刊：
影响因子：
--
通讯作者：
Zunger
中科院分区：
文献类型：
--
作者：
Katayama;Zunger
迄今为止在四面体半导体中观察到的所有三维杂质都具有高自旋基态，符合洪德规则。利用第一性原理自洽格林函数计算替代GaAs:V的局域自旋密度形式，我们预测到目前为止尚未观测到的GaAs:V/sup 2 +/基态为低自旋型。解释了这种不寻常基态的起源。
All 3d impurities observed to date in tetrahedral semiconductors have a high-spin ground state, in agreement with Hund's rule. Using first-principles self-consistent Green's-function calculations for substitutional GaAs:V within the local-spin-density formalism, we predict that the as yet unobserved ground state of GaAs:V/sup 2 +/ is of the low-spin type. The origin of this unusual ground state is explained.