Theoretical investigations of the g factors and the hyperfine structure constants of the Cr4+ and Mn5+ centrs in silicon
Zhang Zhi-Hong1, Wu Shao-Yi1,2, Xu Pei1
1Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu P.R. China
2International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang, P.R. China
Поступила в редакцию: 14 сентября 2010 г.
Выставление онлайн: 19 апреля 2011 г.
The g factors and the hyperfine structure constants of the Cr4+ and Mn5+ centers in silicon are theoretically investigated using the perturbation formulas of these parameters for 3d2 ions in tetrahedra. In the calculations, both the contributions from the crystal-field and charge transfer mechanisms are taken into account based on the cluster approach. The calculated results show agreement with the observed values. It is found that the relative importance of the charge transfer contributions to the g-shift Delta g=g-gs (where gs=2.0023 is the spin-only value) increases significantly with increasing the valence state of the impurity ion.
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