Open AccessFirst-principles study on the electronic structures, magnetism, and half-metallicity of full-Heusler X2YGa (X=Co, Fe, Ni; Y=V,Cr, Mn) alloys
Author(s) -
Liu Xin-Hao,
Lin Jing-bo,
Yanhui Liu,
Yingjiu Jin
Publication year - 2011
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.107104
Subject(s) - condensed matter physics , ferromagnetism , magnetism , materials science , coupling (piping) , electronic structure , metal , metallicity , spin–orbit interaction , spin (aerodynamics) , physics , metallurgy , thermodynamics , quantum mechanics , galaxy
Using the full-potential linearized augmented plane wave method within the generalized gradient approximation, we investigatete the electronic structures, magnetisms and half-metallicities of the full-Heusler X2YGa (X=Co, Fe, Ni; Y=V, Cr, Mn) alloys. It is found that the spin-orbit coupling has little effect on the electronic structures, magnetisms and half-metallicities of the full-Heusler X2YGa (X=Co, Fe, Ni; Y=V, Cr, Mn) alloys. Without spin-orbit coupling the Co2VGa,Co2CrGa,and Fe2CrGa alloys are half-metallic or nearly half-metallic ferromagnets. With including the spin-orbit coupling, the spin-polarizations are lowered by about 1%, thus they still remain high spin-polarizations. The Fe2MnGa, Co2MnGa, Ni2CrGa, and Ni2MnGa alloys are conventional ferromagnets, whereas the Fe2VGa and Ni2VGa alloys are paramagnets.