Chemical Physics Letters, Vol.619, 122-125, 2015
Theoretical investigations of EPR g factors for Ce3+ ion at monoclinic C-s site in YAlO3 crystal
Three EPR principal g values (g(x),g(y), and g(z)) for monoclinic (C-s) Ce-3' center in YAlO3 crystal are calculated by the complete diagonalization (of energy matrix) method (CDM) based on the superposition model (SPM) analysis. The calculated g factors are more reasonably closer to experimental results reported by Asatryan et al. (2002) than their same work in 1997. The reliability of fitted crystal-field parameters of YAP: Ce3+ crystal is also analyzed. In SPM calculations, the seeming abnormal negative power-law exponent t(6) is found to be actually reasonable and its underlying cause may be explained by future ab initio studies. (C) 2014 Elsevier B.V. All rights reserved.