Spin-polarized investigation of ferromagnetism on magnetic semiconductors MnxCa1−xS in the rock-salt phase

• Fundamental properties of magnetic semiconductors MnxCa1−xS.
• Rock-salt phase of MnxCa1−xS.
• Magnetic properties of the diluted magnetic semiconductors MnxCa1−xS.
• The use of LDA + U functionals.

The structural, elastic, electronic and magnetic properties of the diluted magnetic semiconductors MnxCa1−xS in the rock-salt phase have been investigated using first-principles calculations with both LDA and LDA + U functional. Features such as lattice constant, bulk modulus, elastic constants, spin-polarized band structure, total and local densities of states have been computed. We predict the values of the exchange constants and the band edge spin splitting of the valence and conduction bands. The hybridization between S-3p and Mn-3d produces small local magnetic moment on the nonmagnetic Ca and S sites. The ferromagnetism is induced due to the exchange splitting of S-3p and Mn-3d hybridized bands. The total magnetic moment per Mn of MnxCa1−xS is 4.4μB and 4.5μB for LDA and LDA + U functional and is independent of the Mn concentration. The unfilled Mn-3d levels reduce the local magnetic moment of Mn from its free space charge value of 5μB–4.4μB and4.5μB for LDA and LDA + U functional due to 3p–3d hybridization.