Comparative first-principles analysis of undoped and Co2+-doped α-ZnAl2S4
Comparative first-principles analysis of undoped and Co2+-doped α-ZnAl2S4
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DOI：
10.1016/j.jallcom.2012.09.106
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发表时间：
2013-02
影响因子：
6.2
通讯作者：
M. Brik;M. Nazarov;M. Fauzi;L. Kulyuk;S. Anghel;K. Sushkevich;G. Boulon
中科院分区：
文献类型：
--
作者：
M. Brik;M. Nazarov;M. Fauzi;L. Kulyuk;S. Anghel;K. Sushkevich;G. Boulon
对α-ZnAl_2S_4和α-ZnAl_2S_4：Co ~（2+）晶体的光学性质进行了实验和理论研究。对α-ZnAl_2S_4：Co ~（2+）的结构和光学性质进行了从头算和晶场计算，并与相应的实验数据进行了比较。结果表明，最低的钴3d态位于价带顶以上约0.5eV处。在计算的基础上，提出了α-ZnAl_2S_4：Co ~（2+）体系的完整能级方案，包括主体的电子能带结构和杂质离子的能级。
The experimental and theoretical studies of the optical properties of pure α-ZnAl2S4and α-ZnAl2S4:Co2+crystals were carried out. The ab initio and crystal field calculations of the structural and optical properties of α-ZnAl2S4:Co2+were compared with the corresponding experimental data. It was shown that the lowest cobalt 3d states are located at about 0.5eV above the valence band’s top. The complete energy level scheme of the α-ZnAl2S4:Co2+system, which includes the host’s electronic band structure and impurity ion’s energy levels, was suggested on the basis of the performed calculations.