Abstract
In order to study the atomic disorder on electronic structure equiatomic quaternary Heusler alloy CoFeCrSi, we simulated 6 kinds of swap disorders and 12 kinds of antisite disorders. By employing first principles calculations, our work revealed that ordered CoFeCrSi could maintain a half-metallicity and total magnetic moment of 3 μB when lattice constant ranges from 5.55 to 5.76 Å. Among various disorders, Fe-Cr swap disorder and Si(Cr) antisite disorder could form spontaneously owing to their negative formation energies. Among various swap disorders, only Co-Fe swap disordered structure can preserve half metallicity, and spin polarization higher than 95% also can exist in Co-Si, Cr-Si and Fe-Cr swap disordered structures. Besides, spin down energy gap can be preserved in all antisite disorders except Co(Cr), Co(Si) and Fe(Si). Therefore, CoFeCrSi possesses robust half-metallicity.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.