Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1515715 | Journal of Physics and Chemistry of Solids | 2014 | 6 Pages |
Abstract
We investigate the pressure and site disorder effects on the half-metallicity and magnetic properties of the full-Heusler alloy Co2FeSi using first-principles density functional theory within the GGA and GGA+U schemes. The calculated lattice constant, bulk modulus and total magnetic moments are in excellent agreement with recent experiments. The volume compression leads to a slight increase of the minority band gap, i.e., the half-metallic properties of Co2FeSi can maintain under pressure. The disorder calculations reveal that Fe-Co type disorder significantly destroys the half-metallic character and reduces the spin polarization of Co2FeSi while disorder between Fe and Si can maintain half-metallic properties. Our results also show that the Fe-Co type disorder leads to degradation of the magnetism while the Fe-Si type disorder affects hardly the magnetism as observed in Co2FeSi.
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
Xingfeng Zhu, Yaxu Wang, Lu Wang, Yafei Dai, Chenglin Luo,