Abstract
Based on the first-principles calculations, quaternary Heusler alloys FeMnScZ (Z=Al, Ga, In) including its phase stability, band gap, the electronic structures and magnetic properties has been studied systematically. We have found that, in terms of the equilibrium lattice constants, FeMnScZ (Z=Al, Ga, In) are half-metallic ferrimagnets, which can sustain the high spin polarization under a very large amount of lattice distortions. The half-metallic band gap in FeMnScZ (Z=Al, Ga, In) alloys originates from the t1u-t2g splitting instead of the eu-t1u splitting. The total magnetic moments are 3μB per unit cell for FeMnScZ (Z=Al, Ga, In) alloys following the Slater–Pauling rule with the total number of valence electrons minus 18 rather than 24. According to the study, the conclusion can be drawn that all of these compounds which have a negative formation energy are possible to be synthesized experimentally.
Highlights
Owing to their interesting physical properties and potential applications in spintronic devices, half-metallic materials have been paid growing attention to in the field of study and research.[1,2,3] There is a difference between energy band which has a semiconductor-type gap at the Fermi level (EF) and spin band which overlaps with EF and shows metallic character
COMPUTATIONAL DETAILS Cambridge Serial Total Energy Package (CASTEP) code is used to calculate electronic structure by pseudopotential method with a plane-wave basis set which is based on density-functional theory.[29,30]
Gao and there exhibits an band gap in the majority channel for all the alloys, which proves that FeMnScZ (Z=Al, Ga, In) alloys are half-metallic materials
Summary
Owing to their interesting physical properties and potential applications in spintronic devices, half-metallic materials have been paid growing attention to in the field of study and research.[1,2,3] There is a difference between energy band which has a semiconductor-type gap at the Fermi level (EF) and spin band which overlaps with EF and shows metallic character. About 40 alloys are found to be half-metals and some of them are spin-gapless semiconductors.[21] other alloys like NiFeMnGa, NiCoMnGa, CuCoMnGa, CoFeMnZ (Z= Al,Ga,Si,Ge), CoFeTiZ (Z=Si, Ge,Sn,Sb,As) and CoFeVSb have been recognized to be half-metallic magnets.[22,23,24,25,26,27,28] In contrast to their ternary relatives, researches about quaternary Heusler alloys are still at their infant stage. The paper includes four parts: introduction; computational details; results and discussions; conclusion
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
