Studies of the spin-Hamiltonian parameters and defect structures for the trigonal Mo 3+ centers in Y 3Al 5O 12 and Lu 3Al 5O 12 crystals |
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| Authors: | Zheng Wen-Chen Yang Yu-Guang He Lv Liu Hong-Gang |
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| Institution: | 1. Department of Material Science , Sichuan University , Chengdu , 610064 , People's Republic of China;2. International Center for Materials Physics , Chinese Academy of Sciences , Shenyang , 110016 , People's Republic of China zhengwc1@163.com;4. Department of Material Science , Sichuan University , Chengdu , 610064 , People's Republic of China;5. Department of Physics , Zhejiang Normal University , Jinhua , 321004 , People's Republic of China |
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| Abstract: | The complete diagonalization (of energy matrix) method (CDM) and the perturbation theory method (PTM) are applied to calculate the spin-Hamiltonian (SH) parameters (electron paramagnetic resonance g factors g //, g ⊥ and zero-field splitting D) of the trigonal Mo 3+ centers in Y 3Al 5O 12 and Lu 3Al 5O 12 crystals. Both methods are based on the cluster approach in which the covalence effect due to the admixture between the d orbitals of central d n ion and p orbitals of ligands is considered. The g factors calculated by both methods are close to each other and agree with the experimental values. However, the calculated zero-field splittings D from PTM for both crystals are about 84% those from CDM. The reasons that the CDM is preferable to the PTM in the calculations of SH parameters are discussed. The angular distortions of Mo 3+ centers in both garnet crystals are predicted. |
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| Keywords: | defect structure electron paramagnetic resonance crystal and ligand fields Mo 3+ garnets |
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