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

A Unified Calculation of the Optical and EPR Spectral Data for the Trigonal Cr3+Center in Cr3+-Doped α-RbAl(SO4)2·12H2O Alum Crystal

“…In the two-SOC-parameter model, the one-electron basis functions of a d n octahedral cluster change from the d orbitals |d γ of central d n ion to the molecular orbitals (340) (MO) including the |d γ and the p orbitals |p γ of ligand ion, namely [18][19][20]:…”

“…The basis functions can give rise to two spin-orbit parameters ζ, ζ and two orbit reduction factors k, k [18][19][20]:…”

“…The Hamiltonian of a d 3 ion in trigonal symmetry contains the free ion term H f , the CF term H CF and the two SOC parameter term H SO [19,20]:…”

“…The eigenvalues E( 4 A 2 , M s ) and the eigenfunctions | 4 A 2 , M s of the ground state 4 A 2 enable calculation of SH parameters by the formulae given in Refs. [19,20].…”

“…The complete diagonalization of energy matrix method based on the two-spin-orbit coupling (SOC)-parameter model is employed. In the model, not only the contributions due to the SOC parameter of central d n ions in the conventional CF theory, but also those of ligands via covalence effect [18][19][20] are considered. The input CF parameters are estimated using the superposition model (SPM) [21,22] and the local structural data of Cr…”