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• W2000723429 abstract "The local structures and the spin Hamiltonian parameters (zero-field splittings D and E and the anisotropic g factors g x , g y and g z ) for the rhombic Ni 2+ centers in AgX ( X = Cl , Br ) are theoretically studied from the perturbation formulas of these parameters for a 3d 8 ion under rhombically distorted octahedra. In these formulas, the ligand p- and s-orbital and spin-orbit coupling contributions are included on the basis of the cluster approach. The rhombic centers are attributed to the impurity Ni 2+ associated with one nearest-neighbor silver vacancy V Ag along the [110] direction as charge compensation. Based on the calculations, Ni 2+ is found to suffer an off-center displacement 0.092 Å (or 0.335 Å) for AgCl (or AgBr ) towards the V Ag along the [110] axis, while the ligands closest to the V Ag undergo a small shift 0.065 Å (or 0.006 Å) away from (or towards) the V Ag . The theoretical spin Hamiltonian parameters based on the above defect structures show good agreement with the experimental data." @default.
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• W2000723429 date "2009-05-10" @default.
• W2000723429 modified "2023-09-27" @default.
• W2000723429 title "THEORETICAL STUDIES OF THE LOCAL STRUCTURES AND SPIN HAMILTONIAN PARAMETERS FOR THE RHOMBICNi2+CENTERS INAgX(X=Cl,Br)" @default.
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• W2000723429 doi "https://doi.org/10.1142/s0217984909019545" @default.
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