Theoretical explanation of spin-Hamiltonian parameters and local structure for the orthorhombic MnO42− clusters in K2SO4:Mn6+ crystal

Abstract

In this paper, based on the double-spin–orbit-coupling model, the third-order perturbation formulas of the crystal field (CF) mechanism and the charge-transfer (CT) mechanism, the spin-Hamiltonian parameters ([Formula: see text] factors: [Formula: see text], [Formula: see text], [Formula: see text] and hyperfine structure constants [Formula: see text]: [Formula: see text], [Formula: see text], [Formula: see text]) and the optical spectra of K2SO4:Mn[Formula: see text] crystal are theoretically explained. The contributions of the CF mechanism and the CT mechanism to the spin-Hamiltonian parameters are calculated and compared, and the results show that the contribution of the CT mechanism cannot be ignored when calculating the spin-Hamiltonian parameters of crystals doped with Mn[Formula: see text] ions. Meanwhile, the local structure of the impurity ions in the crystal is studied and the CF parameters of the crystal are acquired.