The fine structure levels and spin-singlet contributions to zero-field-splitting parameters of Cr2+ ion in CdGa2S4 |
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| Authors: | Tan Xiao-Ming Kuang Xiao-Yu Zhou Kang-Wei Liu Zi-Jiang Qu Yu-Qiang |
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| Institution: | 1. School of Physics and Electronic Engineering, Ludong University , Yantai 264025, China ldu_txm@163.com;3. Institute of Atomic and Molecular Physics, Sichuan University , Chengdu 610065, China;4. Department of Physics , Sichuan University , Chengdu 610065, China;5. Department of Physics , Lanzhou City College , Lanzhou 730070, China;6. Department of Machinery Engineering , Yantai Engineering Technology College , Yantai 264006, China |
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| Abstract: | A theoretical investigation is reported of the fine structure levels and the spin-singlet contributions to zero-field-splitting (ZFS) parameters for Cr2+ ion in CdGa2S4 crystals. Firstly, the complete energy matrix including all spin states for a 3d 4 ion in tetrahedral D 2d symmetry is constructed according the double-group chain in the strong-field scheme. Then, by diagonalizing the complete energy of electron–electron interactions, the crystal field and the spin–orbit coupling for the Cr2+ (3d 4) ion in CdGa2S4 crystal, the fine structure levels and the spin-singlet contributions to ZFS parameters a, D and F are calculated. The results show that the spin-singlet contribution to D is negligible, but the contributions to a and F are very important. So, to obtain more accurate ZFS parameters for 3d 4 ions in the tetrahedral crystals, all spin states should be considered. |
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| Keywords: | fine structure levels spin-singlet contribution strong-field scheme zero-field splitting |
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