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Half-metallic properties of the Co2Ti1−xFexGa Heusler alloys and Co2Ti0.5Fe0.5Ga (0 0 1) surface

✍ Scribed by F. Ahmadian; A. Boochani

Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
372 KB
Volume
406
Category
Article
ISSN
0921-4526

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✦ Synopsis

Electronic and magnetic properties of the bulk Co 2 Ti 1 À x Fe x Ga Heusler alloys and Co 2 Ti 0.5 Fe 0.5 Ga (0 0 1) surfaces are studied within the framework of density functional theory using the augmented plane wave plus local orbital (APWþ lo) approach. It will be shown that all alloys have the spin polarization of the ideal 100% value except the Co 2 FeGa alloy with spin polarization about 98%. Co 2 Ti 0.5 Fe 0.5 Ga 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 m Ga three surfaces of FeGa, TiGa and TiFeGa are accessible in the Co 2 Ti 0.5 Fe 0.5 Ga alloy but on decreasing m 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%).

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