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Gong J.T.,Mianyang Normal University | Wang L.J.,Neijiang Normal College | Wang L.J.,Southwest University for Nationalities | Feng W.L.,Chongqing University of Technology | Feng W.L.,CAS International Center for Materials Physics
Spectroscopy Letters | Year: 2010

On the basis of the perturbation formulas and 10 × 10 complete energy matrices for a d1 configuration ion in a tetragonal crystal field, for V4+ ions doped in cobalt maleate tetrahydrate (CoMTH) single crystals, the optical spectra and electron paramagnetic resonance (EPR) parameters (g factors g==, g//, g⊥ and hyperfine structure constants A==, A⊥) of the octahedral (VO6)8- clusters have been studied by two theoretical models. By simulating the calculated optical spectra and the EPR parameters to the observed values, the magnitude of orbital reduction factor k, core polarization constant j and crystal field parameters Bk q are determined. The calculated results are in reasonable agreement with the experimental values. values. © Taylor & Francis Group, LLC. Source


Wu Y.,Mianyang Normal University | Wang L.-J.,Neijiang Normal College | Wang L.-J.,Southwest University for Nationalities | Liu G.-Y.,Mianyang Normal University
Crystal Research and Technology | Year: 2010

In this paper, the optical absorption and electron spin resonance (ESR) spectrum of Ni+-doped CuAlS2 crystals have been studied by using a double spin-orbit (SO) coupling approximation model, where the effects due to the SO coupling of the central metal 3d1 ion and those of ligands are included. From this model, the formulas of the ESR g factors g //, g⊥ and hyperfine structure constants A //, A⊥ for 3d1 ions in the tetragonal MX4 clusters are constructed. The optical absorption and ESR parameters for Cu+ sites of CuAlS2 have been calculated. The results obtained show that Ni+ ions substitute for Cu+ ions sites. © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. Source


Gong J.-T.,Mianyang Normal University | Wang L.-J.,Neijiang Normal College
Spectroscopy Letters | Year: 2012

In this paper, a complete diagonalization (of energy matrix) procedure (CDP) is proposed to calculate the spin-Hamiltonian parameters [g-factors g, g and hyperfine structure constants A, A, which can be obtained from electron spin resonance (ESR) spectra] and d-d transitions (optical spectra) for d 9 ions in an orthorhombic field with D 2h symmetry. The calculated spin-Hamiltonian parameters and d-d transitions of ZnC 8H 14N 4O 6: Cu 2+ crystal from the CDP are in reasonable agreement with the experimental values. This suggests that the method is effective for the theoretical analysis of ESR and optical spectral data for 3d 9 ions with ground state 2B 2 in a D 2h symmetry. © 2012 Taylor and Francis Group, LLC. Source


Wang B.J.,Panzhihua University | Jiang M.,Neijiang Normal College
Physica B: Condensed Matter | Year: 2011

The electron spin resonance spectra (characterized by g factors g, g⊥ and hyperfine structure constants A and A⊥) of Ba2Zn(HCOO)6(H2O) (BZFA): VO2 crystal are calculated from high order perturbation formulas. The calculated results are in good agreement with the observed values. The local structure parameters of [VO(H2O)5]2 clusters are also obtained from the calculation. The magnitudes of the metalligand distances parallel and perpendicular to the C4-axis are, respectively, R≈0.163 nm and R⊥≈0.210 nm. It is shown that the local structure around the V4 ion possesses a compressed tetragonal distortion along C4-axis. © 2011 Elsevier B.V. All rights reserved. Source


Wang B.J.,Panzhihua University | Jiang M.,Neijiang Normal College
Indian Journal of Physics | Year: 2012

The ESR and optical spectra of CuAlS2: V 3+ has been studied by using crystal- and ligand-field theory. The energy Hamiltonian and ESR formulae for 3d 2 electronic configurations at a tetragonal MX 4 complex have been derived from the two spin-orbital coupling parameters model. The contribution from the spin-orbit coupling of the ligand to ESR and optical spectra has been considered in the calculations. The calculated results are in good agreement with the experimental findings and show that V 3+ ion substitutes for Cu +-site. © 2012 IACS. Source

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