Abstract
An investigation has been conducted on the spin-polarized structural, electronic, charge transfer, −COHP and magnetic behaviour of IrCoNbX (X=Al, Ga, In) alloys. To corroborate the studied properties the generalized gradient approximation (GGA), modified Becke Johnson (mBJ) and DFT+U schemes within the framework of density functional theory. The structures found comparatively more stable in spin-polarized phase than non-spin polarized phase. Based on electronic band structure and electronic density of states’ analysis IrCoNbX alloys have demonstrated spin-gapless features in spin ↑ channel and semiconducting characteristics in spin ↓ channel. The −COHP examination revealed that Nb-Ir pair exhibited significantly stronger bonding interaction in comparison to XCo (XAl, Co, In, Nb) bonding pairs in IrCoNbX alloys. Each of the studied alloys manifested an integer value of the total magnetic moment of 2.0 μB/f.u under mBJ scheme. The findings of current study proposed the experimental investigation of these alloys for potential applications in spintronics field.
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.
