First principles study of half-metallic ferromagnetism in (N, P, As and Sb) doped alkaline-earth sulfides

Abstract Structural, electronic and magnetic properties of AeS0.875X0.125 (Ae = Mg, Ca and Sr; X = N, P, As and Sb) are investigated using density functional theory within the local spin density approximation and also generalized gradient approximation for the electronic exchange and correlation. The total energy calculation reveals that group V elements as dopants can induce stable ferromagnetic state in alkaline-earth sulfides. The variation of ground state properties such as equilibrium lattice constant, bulk modulus and bond length against atomic size of the dopants were investigated. The possibility of half-metallic ferromagnetism in AeS0.875X0.125 (Ae = Mg, Ca and Sr; X = N, P, As and Sb) were analyzed by electronic band structure and density of states calculations. The half-metallic gap, exchange energy, total and partial magnetic moments were calculated.