Research on the Spin-Hamiltonian Parameters and Local Structure for the Tetragonal Mo^{5+} Centers in CaWO_{4} Crystal

• Authors: Y. Mei , W. Zheng , C. Wei
• Languages of publication: EN

Abstracts

EN

The spin-Hamiltonian parameters (g factors g_{∥}, g_{⊥} and hyperfine structure constants A_{∥}(A), A_{⊥}(A), A_{∥}(B) and A_{⊥}(B), A(A) and A(B) belonging to isotopes ^{95}Mo^{5+} and ^{97}Mo^{5+}) of Mo^{5+} ion at the tetragonally-compressed tetrahedral W^{6+} site in CaWO_4 crystal are calculated from the high-order perturbation formulae based on the two-mechanism model, where besides the contributions to spin-Hamiltonian parameters due to the crystal-field mechanism concerning the crystal-field excited states in the extensively-applied crystal-field theory, those due to charge-transfer mechanism concerning charge-transfer excited states (which are omitted in crystal-field theory) are included. The calculated results are in reasonable agreement with the experimental values. The calculations show that for the high-valence state d^{n} ions (e. g., Mo^{5+} considered) in crystals, the contributions due to charge-transfer mechanism should be taken into account in the studies of spin-Hamiltonian parameters. The local structure of Mo^{5+} center in CaWO_4 crystal due to the impurity-induced local lattice relaxation is estimated from the calculations. The results are discussed.

Keywords

EN

76.30.He; 71.70.Ch; 75.10.Dg

Discipline

• 71.70.Ch: Crystal and ligand fields
• 75.10.Dg: Crystal-field theory and spin Hamiltonians(see also 71.70.Ch Crystal and ligand fields)
• 76.30.He: Platinum and palladium group (4dand 5d) ions and impurities (Zr-Ag and Hf-Au)

• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 126
• Issue: 6
• Pages: 1275-1279

Dates

published

2014-12

received

2014-01-14

Contributors

author

Y. Mei

• School of Physics and Electronic Engineering, Mianyang Normal University, Mianyang 621000, P.R. China
• Research Center of Computational Physics, Mianyang Normal University, Mianyang 621000, P.R. China

author

W. Zheng

• Department of Material Science, Sichuan University, Chengdu 610064, P.R. China

author

C. Wei

• School of Physics and Electronic Engineering, Mianyang Normal University, Mianyang 621000, P.R. China

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Identifiers

DOI

10.12693/APhysPolA.126.1275