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

Abstract

We studied the structural, elastic, spin-polarized electronic band structures and magnetic properties of the diluted magnetic semiconductor Cd1−x Mn x S and Cd1−x Mn x Se 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−x Mn x S are discussed in terms of contribution of Mn 3d 5 4s 2, Cd 4d 10 5s 2, S 3s 2 3p 4 orbitals. The total magnetic moment is found to be 5.00 µb for Cd1−x Mn x S and Cd1−x Mn x Se 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 N 0 α, and p-d exchange constant N 0 β. We found that Mn-doped systems are ferromagnetic. Calculated results are in good agreement with previous studies.