Theory of the ligand-correlated covalent effect on spin orbit coupling for Cr3+ ion doping in a variety of oxide crystals

Unified calculation of optical and EPR spectral data for Cr3+-doped KAl(MoO4)2 crystal

“…[18], which leads the group overlap integrals S dp (c) in Ref. [18] to be different from the above values obtained by us).…”

“…Then, we obtain R % 1.91 Å and S dp (t) % 0.0425, S dp (e) % 0.1114 for KAl(MoO 4 ) 2 : Cr 3+ (note: the distance R h is mistaken as 2.000 Å in Ref. [18], which leads the group overlap integrals S dp (c) in Ref. [18] to be different from the above values obtained by us).…”

“…Zheng et al [14] calculated the EPR parameters and the first excited-state splitting d [ 2 E(G)] from the high-order perturbation formulas. Brik and Avram [15] calculated part of crystal-field energy levels, Mao et al [16], Kuang et al [17] and Li et al [18] calculated EPR parameters and part of optical bond positions (e.g., the first excited-state splitting d [ 2 E(G)] was not calculated) from the diagonalization (of energy matrix) method. In spite of so many theoretical calculations, so far, no unified and complete theoretical explanations for all these optical and EPR data have been performed.…”