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 Cd_1-xMn_xS and Cd_1-x Mn_xSe 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 Cd_1-xMn_xS 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 μ_b for Cd_1-xMn_xS and Cd_1-xMn_xSe 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. (orig.)