Theoretical studies on the spin Hamiltonian parameters for monovalent chromium in ZnX (X=S, Se, Te) and CdTe

Abstract

The spin Hamiltonian parameters ( g factor and hyperfine structure constants) of Cr + in ZnX (X = S, Se, Te) and CdTe are theoretically investigated, using the perturbation formulas of these parameters for a tetrahedral 3d 5 cluster. Both the contributions from the crystal-field (CF) and charge transfer (CT) mechanisms are considered from the cluster approach. The calculated results show good agreement with the experimental data. The CT contribution to g -shift Δ g (= g − g s , where g s =2.0023 is the spin only value) is opposite (positive) in sign related to the CF one, and its importance (characterized by the relative ratio (|Δ g CT /Δ g CF |) is 11%, 66% and 104% (71%) for ZnS, ZnSe and ZnTe (CdTe), respectively. A CT from the CT contribution to hyperfine structure constant is the same (positive) in sign and about 50–53% in magnitude as compared with A CF from the CF one.