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• W2013115713 endingPage "1604" @default.
• W2013115713 startingPage "1601" @default.
• W2013115713 abstract "The local structure and spin Hamiltonian parameters (the g factors and the hyperfine structure constants) for the orthorhombic Cu2+ center in LiNbO3 are theoretically studied from the perturbation formulas of these parameters for a 3d9 ion in an orthorhombically elongated octahedron. This center is ascribed to Cu2+ occupying the Nb5+ site in LiNbO3, associated with one nearest neighbour oxygen vacancy VO along the Z axis. The planar bond lengths are found to suffer the relative variation of about 0.16 Å by compressing and stretching the Cu2+–O2− bonds along the X and Y axes, respectively, due to the Jahn–Teller effect and the charge mismatching substitution of Nb5+ by Cu2+. Meanwhile, the effectively positive VO can make the central Cu2+ displace away from the VO along the Z axis by about 0.3 Å. The theoretical spin Hamiltonian parameters based on the above local distortions show good agreement with the experimental data." @default.
• W2013115713 created "2016-06-24" @default.
• W2013115713 creator A5027167896 @default.
• W2013115713 creator A5058048541 @default.
• W2013115713 creator A5078037992 @default.
• W2013115713 date "2012-09-01" @default.
• W2013115713 modified "2023-09-29" @default.
• W2013115713 title "Theoretical studies on the local structure and spin Hamiltonian parameters for the orthorhombic Cu2+ center in LiNbO3" @default.
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• W2013115713 doi "https://doi.org/10.1016/j.ijleo.2011.08.032" @default.
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