Half-metallic ferromagnetic properties of Cr- and V-doped AlP semiconductors

•Two doping concentrations of 0.25 and 0.125 with Al1-x(TM=Cr,V)xP are realizing.•Total and Partial -DOS calculations show the half-metallic ferromagnetic behavior.•Our compounds seem to be good materials for spintronic application.

Using the full-potential linearized augmented plane-wave (FP-LAPW) calculations with generalized gradient approximation functional (GGA), we investigated the structural, electronic and magnetic properties of the family compounds AlP as ternary diluted semiconductors (DMS)s Al1−x(TM=Cr,V)xP with concentration of 0.25 and 0.125 in zinc blende phase (B3). The interaction of 3d orbital of transition metal with the 3p states of the four phosphorus atoms who occupy the summits of the tetrahedron resulting from SP3 hybridization, stabilize more the phenomena of magnetization by the effect of Zener's p–d exchange. The analyses of electronic and magnetic properties using the total and partial density of state and bands structure show that Al1−xCrxP and Al1−xVxP are spin-polarized with a half-metallic band gap. We seem that these materials will be among the good candidates for spintronic applications.