Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl2:V2+ and CsMgX3:V<sup>2+(X=Cl,Br) systems |
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作者姓名: | 李成刚 邝小渝 段美玲 张彩霞 柴瑞鹏 |
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作者单位: | Institute of Atomic and Molecular Physics, Sichuan University |
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基金项目: | Project supported by the National Natural Science Foundation of China (Grant Nos. 10774103 and 10974138) |
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摘 要: | This paper systematically investigates the local distortion and electron paramagnetic resonance (EPR) parameter for CdCl 2 :V 2+ and CsMgX 3 :V 2+ (X=Cl, Br) systems on the basis of the complete energy matrix, in which not only the contributions due to the spin–orbit coupling of the central ions but also that of the ligands are considered. To describe the difference of overlapping between d-orbits and p orbit, two spin–orbit coupling coefficients are introduced. By simulating the crystal field parameter and EPR parameter, the local distortion parameters are studied and the relationships between the EPR parameter and the spin–orbit coupling coefficients as well as divergent parameter are discussed. These results show that the local structures exhibit compression distortion for CdCl 2 :V 2+ and elongation distortions for CsMgX 3 :V 2+ (X=Cl, Br), respectively. It notes that the empirical formula R ≈ R H + (r i-r h )/2 is not suitable for CdCl 2 :V 2+ and CsMgX 3 :V 2+ (X=Cl, Br) systems. The contributions of ligand to spin–orbit coupling interaction cannot be neglected for strong covalent systems, especially for V 2+ doped in CsMgBr 3 :V 2+ .
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关 键 词: | complete energy matrix two spin-orbit coupling parameter model |
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