Half metallic ferromagnetism in gallium and zinc doped chromium phosphide: First principles calculations

The electronic and magnetic properties of CrP doped with Ga and Zn are reported by the electronic band structure calculations using full potential linearized augmented plane wave (FP-LAPW) method. CrP is found to be stable in zinc blende (zb) structure. CrP exhibits metallic characteristics at the lattice constant of 5.522 Å as the electronic bands cross the Fermi level (EF) in both the spin channels. Doping Ga and Zn in the metallic supercell of CrP separately in 12.5% doping concentration, the compounds Cr0.875PGa0.125 and Cr0.875PZn0.125 are formed. These compounds are also found to be stable in the ferromagnetic phase. The compounds Cr0. 875PGa0.125 and Cr0.875PZn0.125 exhibit HMF. The 4p bands of Ga near the EF in Cr0.875PGa0.125 exhibits half-metallic ferromagnetism. The 3d bands of Zn exhibit half-metallic ferromagnetism in Cr0.875PZn0.125 as the bands at the EF are pushed apart. It is observed that both the compounds exhibit 100% spin polarization at the EF in the minority spin channel. In Cr0.875PGa0.125, the total spin magnetic moment is found to be greater than that in Cr0.875PZn0.125.