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

Y. Mei
^{a,b}, W.-C. Zheng^{c}, C.-F. Wei^{ a}^{a}School of Physics and Electronic Engineering, Mianyang Normal University, Mianyang 621000, P.R. China
^{b}Research Center of Computational Physics, Mianyang Normal University, Mianyang 621000, P.R. China
^{c}Department of Material Science, Sichuan University, Chengdu 610064, P.R. China |

Received: January 14, 2014 |

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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. |

DOI: 10.12693/APhysPolA.126.1275 PACS numbers: 76.30.He, 71.70.Ch, 75.10.Dg |