Electronic Structure and Magnetism of Ti2(Pd, Pt) (B, Al, Ga, In): A First-Principle Study

Abstract

Within the framework of density functional theory, the electronic structure and magnetic properties have been studied for Ti2(Pd, Pt)(B, Al, Ga and In) Full Heusler alloys within AlCu2Mn and Hg2CuTi-type structures for both ferromagnetic and paramagnetic cases. The investigation was done using the (FP-LAPW) method where the exchange-correlation potential was calculated with the frame of GGA (Perdew et al, Phys. Rev. Lett. 77 (1996) 3865). Results showed that Ti2PdAl, Ti2PdIn, Ti2PtAl, Ti2PtGa, and Ti2PtIn alloys are HM ferromagnets with a magnetic moment of 3 μ B per formula unit which were in agreement with Slater–Pauling rule m tot = N v-18. In addition, the energy band gap decreases with increasing atomic number Z in the Hg2CuTi-type structure. These new materials are good candidates for potential applications in spintronic. The Ti2PdGa, Ti2PdB and Ti2PtB alloys in the AlCu2Mn-type structure are found to be energetically more favorable than Hg2CuTi-type structure The highest spin-polarization at Fermi energy 45, 42, and 18 % is expected for Ti2PdGa, Ti2PdB and Ti2PtB, respectively.