First-principle investigation of magnetic and electronic properties of vanadium- and chromium-doped cubic aluminum phosphide

We have investigated the half-metallic ferromagnetic and electronic properties of vanadium- and chromium-doped cubic aluminum phosphide (Al1-xTMxP; TM=V or Cr, x=0.0625) in zinc-blende phase using the full-potential linearized augmented plane-wave method of density functional theory. The electronic structures show that Al0.9375V0.0625P and Al0.9375Cr0.0625P compounds are half-metallic ferromagnets with spin polarization of 100%. The half-metallic ferromagnetic behavior is confirmed by the integrals Bohr magneton of total magnetizations of 2 μB and 3 μB for Al0.9375V0.0625P and Al0.9375Cr0.0625P, respectively. In these compounds, the ferromagnetic state is originated from double-exchange mechanism. We have found that the half-metallic gap is 0.674 eV for Al0.9375V0.0625P and it is 0.523 eV for Al0.9375Cr0.0625P. Therefore, the V-doped AlP seems to be a better potential candidate than that of Cr-doped AlP for spintronic applications.