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