The half metallic property and electronic structure of the Ti doped AlP systems investigated by first principle

• It is found that Ti impurities are spin-polarized, and it suggests a 100% polarization of the conduction carriers for Ti doped AlP.
• The Curie temperature, higher than 599 K in Ti-doped AlP is predicted using mean-field approximation (MFA) theory and first principles method combinational with Monte Carlo method.
• The double-exchange and p–d hybridization mechanism are also used to explain the ferromagnetic ground state of Ti-doped AlP.

We present numerically the ferromagnetic and spin-resolved electronic properties of Ti-doped AlP system by using first principle based on spin density functional theory. It is found that Ti impurities are spin-polarized, and it suggests a 100% polarization of the conduction carriers from the calculated band structures. Besides, the net magnetic moment of about 1 μB per Ti is demonstrated. The ferromagnetic state of 115.7 meV per Ti atom, lower than the anti-ferromagnetic state, is obtained by total energy calculation for both GGA and GGA+U method. And the Curie temperature, higher than 599 K, in Ti-doped AlP is predicted using mean-field approximation (MFA) theory. Both double-exchange and p–d hybridization mechanism contribute to the ferromagnetic ground state of Ti-doped AlP, but the former is dominant. Therefore, it is expected that Ti-doped AlP would be a promising dilute magnetic semiconductor for the applications in the field of Spintronics.