Dynamic Jahn–Teller effect for V2+ in MgO single crystal

作者: R. Nistora , C.N. Avram

DOI: 10.1016/J.SAA.2012.07.070

关键词: Octahedral clusterCrystalExcited stateVibronic couplingChemistrySingle crystalJahn–Teller effectAtomic physicsCrystal field theoryIon

摘要: Abstract In this paper we studied the dynamic Jahn–Teller effect in excited state 4T2g of V2+ ions doped MgO crystal, octahedral coordination. Calculation fine structure energy levels frame crystal field theory, estimation vibronic coupling constants and stabilization are presented. The lowest is considered using Ham analysis displacements ligands, due to combined a1g eg normal modes obtained cluster.

参考文章(23)
B. Henderson, G. F. Imbusch, Optical spectroscopy of inorganic solids Clarendon Press , Oxford University Press. ,(1989)
A. B. P. Lever, Edward I. Solomon, Inorganic electronic structure and spectroscopy Wiley. ,(1999)
Wen-Chen Zheng, Xiao-Xuan Wu, Studies of EPR g factors of the isoelectronic 3d3 series Cr3+, Mn4+ and Fe5+ in SrTiO3 crystals Journal of Physics and Chemistry of Solids. ,vol. 66, pp. 1701- 1704 ,(2005) , 10.1016/J.JPCS.2005.07.002
O. Pilla, M. Montagna, G. Viliani, Interlevel nonradiative transitions of impurities in solids Physical Review B. ,vol. 24, pp. 666- 676 ,(1981) , 10.1103/PHYSREVB.24.666
Zhang Zheng-Jie, Ma Dong-Ping, Energy Spectrum, g Factors, Strain-Induced Level-Splittings and R-Line Thermal Shift of MgO:V2+ Communications in Theoretical Physics. ,vol. 50, pp. 511- 516 ,(2008) , 10.1088/0253-6102/50/2/47
G. Bilalbegović, Structural and electronic properties of MgO nanotube clusters Physical Review B. ,vol. 70, pp. 045407- ,(2004) , 10.1103/PHYSREVB.70.045407
Xiao-Xuan Wu, W. Fang, W. -L. Feng, W. -C. Zheng, Study of EPR parameters and defect structure for two tetragonal impurity centers in MgO:Cr(3+) and MgO:Mn(4+) crystals Applied Magnetic Resonance. ,vol. 35, pp. 503- 510 ,(2009) , 10.1007/S00723-009-0181-5
Edward I. Solomon, Donald S. McClure, Comparison of the Jahn-Teller effect in four triply degenerate states ofMn++in RbMnF3 Physical Review B. ,vol. 9, pp. 4690- 4718 ,(1974) , 10.1103/PHYSREVB.9.4690
Elizabeth Florez, Fanor Mondragón, Thanh N. Truong, Patricio Fuentealba, Transition-metal atom adsorption on an F s defect site of MgO (100) and the interaction with a hydrogen atom Physical Review B. ,vol. 73, pp. 115423- ,(2006) , 10.1103/PHYSREVB.73.115423
Jun-Qian Li, Yi-Jun Xu, Yong-Fan Zhang, Cl2 adsorption on MgO(001) surface supported sodium monolayers: a density functional theory study Solid State Communications. ,vol. 126, pp. 107- 112 ,(2003) , 10.1016/S0038-1098(03)00060-7