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Theoretical Study of the Spin Hamiltonian Parameters of Vanadium Ions V2+ in CsMgX3

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Theoretical Study of the Spin Hamiltonian Parameters of Vanadium Ions V

2+

in CsMgX

3

(X = Cl, Br, I)

Xiu-Ying Gaoa, Shao-Yi Wua,b, Wang-He Weia, and Wei-Zi Yana

aDepartment of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China

bInternational Center for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, P. R. China

Reprint requests to S.-Y. W.; E-mail: shaoyi wu@163.com Z. Naturforsch. 60a, 145 – 148 (2005); received January 10, 2005

The spin Hamiltonian g factors and the hyperfine structure constants for V2+in CsMgX3 (X = Cl, Br, I) are theoretically studied by using the perturbation formulas of these parameters for a 3d3 ion in octahedral symmetry, based on the cluster approach. In such formulas, the contributions from the s-orbitals of the ligands were usually neglected. Here they are taken into account. The theoretical results (particularly the g factor for CsMgI3) show a significant improvement compared with those in absence of the ligand s-orbital contributions in the previous studies.

Key words: Electron Paramagnetic Resonance; Crystal- and Ligand-field Theory; V2+; CsMgX3

(X = Cl, Br, I).

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