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

¹ School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China
² School of Science, Southwest University of Science and Technology of China, Mianyang 621010, P.R. China

^a e-mail: xfhu117@gmail.com

Received: 4 September 2013
Revised: 18 December 2013
Accepted: 20 January 2014
Published online: 3 March 2014

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 3d⁵ 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 Δg (=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 (|Δg _CT/Δg _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.