Half-metallic properties of the Co2Ti1-xFexGa Heusler alloys and Co2Ti0.5Fe0.5Ga (001) surface

Electronic and magnetic properties of the bulk Co2Ti1-xFexGa Heusler alloys and Co2Ti0.5Fe0.5Ga (0 0 1) surfaces are studied within the framework of density functional theory using the augmented plane wave plus local orbital (APW + lo) approach. It will be shown that all alloys have the spin polarization of the ideal 100% value except the Co2FeGa alloy with spin polarization about 98%. Co2Ti0.5Fe0.5Ga is an example that is stable against the effects destroying the half-metallicity due to the position of the Fermi energy (E-F) in the middle of the minority band gap. The phase diagram obtained by ab-initio atomistic thermodynamics shows that in the higher limit of mu(Ga) three surfaces of FeGa, TiGa and TiFeGa are accessible in the Co2Ti0.5Fe0.5Ga alloy but on decreasing mu(Ga), the accessible region gradually moves towards FeGa termination. It is discussed that, at the ideal surfaces, half-metallicity of the alloy is lost, although the TiGa surface keeps high spin polarization (about 95%). (C) 2011 Elsevier B.V. All rights reserved.