Abstract
For the bulk and (001) surface of Ti2CoSn Heusler alloy, the electronic and magnetic properties in bulk and the surface effect on the structural, electronic and magnetic properties of the alloy for different terminations of (001) surface have been studied by using first-principles calculations. The spin-gapless semiconductor (SGS) ferromagnetism with the magnetic moment of 3.00μB/f.u. is confirmed in the bulk Ti2CoSn alloy with Hg2CuTi-type structure. For two ideal terminations (TiCo, TiSn) and three modified terminations (CoCo*, TiTi*, SnSn*), the density of states (DOS) indicates that all terminations destroy the SGS character. Furthermore, we find that the atomic magnetic moments (AMM) decrease for the most atoms on the outmost three layers due to structural relaxation of these atoms inward. Both the DOS and AMM of the central layer L9 are similar to the corresponding bulk characters because surface effects fade out at the position of the inner layer, 12Å below the surface.
Sign-in/Register to access full text options 
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.
