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

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Mei Y., Zheng W., Wei C.

vol. 126

issue 6

1275-1279

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.

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1 Acta Physica Polonica A

1 2014

1 Mei Y.

1 Wei C.

1 Zheng W.

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