硅中Jahn-Teller畸变的双空位超精细相互作用的理论计算

采用扩展的Koster-Slate模型,分别对硅中双空位的两种重要的Jahn-Teller畸变模,计算了缺陷电荷态V₂⁺,V₂^-中未配对电子的超精细相互作用常数a和b,给出与实验符合得很好的结果.由此还定出与实验相符合的能级和对称态:V₂⁺的未配对电子处于能级约为0.3eV的Ag对称态;而V₂^-的电子处于能级约为0.63eV的Bu态;EG1模可能是V₂⁺和V₂^-的最优选的畸变.关键词：

THEORETICAL CALCULATIONS FOR HYPERFINE INTERACTIONS OF THE JAHN-TELLER DISTORTED DIVACANCY IN SILICON

For two main Jahn-Teller distortion modes of the divacancy in Si, hyperfine interactions of the unpaired electron of both negative and positive charged states (V₂^-,V₂⁺) are calculated by using extended Koster-Slater model. The calculated results in agreement with the experiments are obtained., From these, we determe that the unpaired electron of V₂⁺ is located at the symmetric state Ag of the energy level at 0.3eV and the V₂^- is located at the symmetric state Bu of the energy level at 0.63eV. We infer that the EG1 mode is the preferential mode of distortion for both V₂^- and V₂⁺.