Study on the covalence effect of the transition-metal in solids and its application for the electron states of ZnS:Co~(2+)crystal

Lin-Hua Xie; Ping Hu; Min-Guang Zhao

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Study on the covalence effect of the transition-metal in solids and its application for the electron states of ZnS:Co~(2+)crystal

机译：固体中过渡金属的共价效应及其在ZnS：Co〜（2+）晶体电子态中的应用研究

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In the investigation of optical and magnetic properties of the semiconductors containing transition-metal ions, the one-electron orbital cannot be treated as a pure d-orbital because of a strong covalence. In the energy matrix, the covalence could be described by two covalent factors (N_t and N_e) associated with the t_(2g) and e_g orbits. This paper studied the contribution of the covalent factors for d~7 electric and d~3 hole systems on the basis of a semi-SCF model and the complete energy matrix diagonalization procedure (CDP). Both the matrices of electrostatic interaction and the crystal field potential are described in generalized forms. In these forms, d~7 electron system cannot be respected as d~3 hole system because their energy matrices are different. N_t, and N_e are not identical in the molecular orbit (MO) calculation, but a numerical calculation shows that the difference in numerical values should be small, because Racah electrostatic parameter A plays giant role when the covalence effect considered, which means that the conventional B, C and A scheme of crystal theory is a good approximation. These conclusions are then extended to the application of ZnS:Co~(2+), the energy levels and g-factor are explained uniformly.

机译：在研究含过渡金属离子的半导体的光学和磁性时，由于其强共价性，不能将单电子轨道视为纯d轨道。在能量矩阵中，可以用与t_（2g）和e_g轨道相关的两个共价因子（N_t和N_e）来描述共价。本文基于半SCF模型和完整的能量矩阵对角化过程（CDP），研究了d〜7电和d〜3孔系统中共价因子的贡献。静电相互作用矩阵和晶体场势均以广义形式描述。在这些形式中，d〜7电子系统不能视为d〜3空穴系统，因为它们的能量矩阵不同。 N_t和N_e在分子轨道（MO）计算中并不相同，但是数值计算表明，数值差异应该很小，因为考虑到共价效应时Racah静电参数A发挥着巨大作用，这意味着常规晶体理论的B，C和A方案是一个很好的近似。然后将这些结论推广到ZnS：Co〜（2+）的应用中，统一解释了能级和g因子。

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《Materials Science and Engineering. B, Solid-State Materials for Advanced Technology》 |2004年第3期|p.182-188|共7页
作者
Lin-Hua Xie; Ping Hu; Min-Guang Zhao;
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作者单位

Institute of Solid State Physics, Sichuan Normal University, Chengdu 610066, PR China;

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原文格式 PDF
正文语种 eng
中图分类工程材料学;
关键词
Ligand fields; Localized electronic state; II-VI semiconductors; g-factor;

机译：配体场;局部电子态;II-VI半导体;g因子;

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Study on the covalence effect of the transition-metal in solids and its application for the electron states of ZnS:Co~(2+)crystal

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