First-principles study of the electronic and the magnetic properties of Cr-doped wurtzite cadmium sulfide (Cd1−xCrxS, x = 12.5% and 6.25%)

The electronic and the magnetic properties of Cr-doped wurtzite cadmium sulfide (Cd 1- x Cr x S) at different concentrations ( x = 12.5% and 6.25%) are investigated in the frame work of the generalized gradient approximation (GGA), its extension through on-site Hubbard U interactions (GGA+U), and the Tran Blaha modified Becke-Johnson (TB-mBJ) potential. The ferromagnetic exchange interactions between Cr-Cr atoms via S atoms are studied. The magnetic moments on these atoms are studied in detail by using different charge analysis techniques. The p-d hybridization reduces the local magnetic moment on Cr from its free space charge value and produces a small local magnetic moment on the nonmagnetic Cd and S host sites. Cr-doped CdS provides a half-metallic semiconductor.