Theoretical studies of EPR and optical absorption spectra for LiHSO4: VO2+ crystal

Abstract

Abstract:

Taking into account the contribution of the spin-orbital coupling interaction of the ligand to optical and electron paramagnetic resonance (EPR) spectra can not be negnected, the optical and EPR spectra (g factors g//, g⊥ and hyperfine structure constant A//, A⊥) for LiHSO4: VO2+ crystal are calculated from the high-order perturbation formulas on basis of double-spin-orbital coupling model and crystal-field theory for 3d1 ion in tetragonal symmetry. The calculated results are in agreement with the observed values. Since the EPR parameters are sensitive to the local structure of a paramagnetic impurity center, the defect structure of V4+ center in LiHSO4 crystal is obtained. The validity of the results is discussed.

Key words: spectroscopy, electron paramagnetic resonance spectra, defect structure, LiHSO4: VO2+ crystal

GONG Jin-Tao. Theoretical studies of EPR and optical absorption spectra for LiHSO4: VO2+ crystal[J]. J4, 2009, 26(4): 394-397.

References

[1] Feng W L, Chen J J. Investigation of Optical Spectra and Local Structure for Ni2+ Ions in Ni2CdCl6•12H2O, Journal of Quantum electronics (量子电子学报), 2007, 24(2): 142 (in Chinese)
[2] Li G P, Xu T F, Nie Q H and Shen X. Investigation on spectral properties and thermal stability of Er3+ doped TeO2-B2O3-Nb2O5-ZnO glasses[J]. Chinese Journal of Quantum electronics (量子电子学报), 2006, 23(4): 461-466 (in Chinese).
[3] Xie L H. Unified explanation of the optical spectrum and paramagnetic g factor of ZnS: V3+[J]. Chinese Journal of Quantum electronics (量子电子学报), 2008, 25(4): 393-396 (in Chinese).
[4] Feng W L. Investigations of the optical and EPR spectra associated with VO2+ in NaHC2O4•H2O single crystals [J], Philos. Mag. Lett., 2007, 87 (9): 663.
[5] Prasad L S and Subramanian S. EPR of VO2+ in Zn(antipyrine)2(NO)2: On the orientation of vanadyl doped in a low symmetry crystal field [J]. J. Chem. Phys.1987,86(2): 629-633.
[6] Raju B D P, Narasimhulu K.V, Gopal N O, et al. EPR and optical absorption studies on VO2+ ions in KZnClSO4.3H2O single crystals-an observation of superhyperfine structure[J]. Journal of Physics and Chemistry of Solids. 2003,64: 1339-1347.
[7] Maurya B P, Punnoose A and Singh R J. EPR and optical absorption studies of VO2+ ions doped in LiHSO4 single crystals [J]. Solid State Communications, 1995, 94 (3): 231-235.
[8] Du M L and Rudowicz C. Gyromagnetic factor and zero-field splitting of t23 terms of Cr3+ clusters with trigonal symmetry [J]. Phys. Rev. B. 1992,46: 8974.
[9] Griffith J S. The Theory of transition-metal ions [M]. Cambridge University Press, London, 1961.
[10] Du M L., Li Z M., and Chen J J.The two spin-orbit coupling parameter model for the zero-field splitting of d3 clusters [J]. Acta Physica Sinica(物理学报). 1995, 44(10): 1607-1614.
[11] Zheng W C,Fan Y J,and Wu X X. Studies of the EPR parameters and the local tetragonal distortion of V4+-doped SrTiO3 crystal [J]. Z. Naturforsch. 2005, 60a: 433.
[12] Feng W L, Zheng W C. Investigations of optical and EPR spectra for NiX2 (X=Cl, Br,I) crystals [J]. Acta Optica Sinica (光学学报). 2008, 28(5): 932-936 (in Chinese).
[13] Weast R C. CRC Handbook of Chemistry and Physics [M]. CRC Press: Boca Raton, 1989, p. F-187.
[14] Slater J C. The theory of complex spectra [J]. Phys. Rev. 1929, 34: 1293-1322.
[15] McGarvey B R. The isotropic hyperfine interaction [J]. J. Phy. Chem. 1967, 71: 51-66.