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中国物理学会期刊

硅中Jahn-Teller畸变的双空位超精细相互作用的理论计算

CSTR: 32037.14.aps.38.914

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

CSTR: 32037.14.aps.38.914
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  • 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.

     

    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+.

     

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