Stability and electronic properties of Cd0.75Mn0.25S and Cd0.75Mn0.25Se in B3 phase

We studied the structural, elastic, spin-polarized electronic band structures and magnetic properties of the diluted magnetic semiconductor Cd1−xMnxS and Cd1−xMnxSe in zinc blende phase (B3) for x = 0.25 using ab initio method. The calculations were performed by using density functional theory as implemented in the Spanish Initiative for Electronic Simulations with Thousands of Atoms code using local density approximation. Calculated electronic band structures and magnetic properties of Cd1−xMnxS are discussed in terms of contribution of Mn 3d5 4s2, Cd 4d10 5s2, S 3s2 3p4 orbitals. The total magnetic moment is found to be 5.00 µb for Cd1−xMnxS and Cd1−xMnxSe at x = 0.25. This value indicates that Mn atom adds no hole carrier to the perfect CdS crystal. We determine the spin-exchange splitting energies produced by Mn 3d states, s-d exchange constant N0α, and p-d exchange constant N0β. We found that Mn-doped systems are ferromagnetic. Calculated results are in good agreement with previous studies.