Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl2:V2+ and CsMgX3:V2+ (X=Cl, Br) systems

doi:10.1088/1674-1056/19/6/067103

Abstract This paper systematically investigates the local distortion and electron paramagnetic resonance (EPR) parameter for CdCl₂:V²⁺ and CsMgX₃:V²⁺ (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 CdCl₂:V²⁺ and elongation distortions for CsMgX₃:V²⁺ (X = Cl, Br), respectively. It notes that the empirical formula $R \approx R_{\rm H} + (r_{\rm i} - r_{\rm h} ) / 2$ is not suitable for CdCl₂:V²⁺ and CsMgX₃:V²⁺ (X = Cl, Br) systems. The contributions of ligand to spin--orbit coupling interaction cannot be neglected for strong covalent systems, especially for V²⁺ doped in CsMgBr₃:V²⁺.

Keywords: complete energy matrix two spin--orbit coupling parameter model

Received: 24 October 2009
Accepted manuscript online:

PACS:	76.30.Lh	(Other ions and impurities)
	71.70.Ej	(Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect)
	71.70.Ch	(Crystal and ligand fields)
	61.72.S-	(Impurities in crystals)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos.~10774103 and 10974138).

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Li Cheng-Gang(李成刚), Kuang Xiao-Yu(邝小渝), Duan Mei-Ling(段美玲), Zhang Cai-Xia(张彩霞), and Chai Rui-Peng(柴瑞鹏) Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl₂:V²⁺ and CsMgX₃:V²⁺ (X=Cl, Br) systems 2010 Chin. Phys. B 19 067103

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Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl2:V2+ and CsMgX3:V2+ (X=Cl, Br) systems

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Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl₂:V²⁺ and CsMgX₃:V²⁺ (X=Cl, Br) systems