First-principles study on the thermodynamic stability, magnetism, and half-metallicity of full-Heusler alloy Ti2FeGe (001) surface
2017; Elsevier BV; Volume: 381; Issue: 18 Linguagem: Inglês
10.1016/j.physleta.2017.02.050
ISSN1873-2429
Autores Tópico(s)2D Materials and Applications
ResumoFor the Ti2FeGe Heusler alloy, the surface stability, electronic and magnetic properties of the various (001) surfaces have been studied by using first-principles calculations. The TiGe termination is the most stable one while the GeGe* termination is the most unstable one. Both the density of states (DOS) and atomic magnetic moments (AMMs) of the central layers are similar to the corresponding bulk characters due to no influence of surface effect as we expected. The TiGe termination has the highest spin polarization 96.67%, followed by the TiFe (67.17%), GeGe* (66.51%) and FeFe* terminations (62.02%). The TiTi* terminations has the lowest spin polarization 61.31%. The magnetic moments for atoms on the surfaces and subsurfaces of these terminations are different from the bulk case.
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