Detailed DFT based exploration on spin-gapless features of IrCoNbX (X=Al, Ga, In) alloys
Source abstract
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 X Co (X Al, 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 μ B/f.u under mBJ scheme. The findings of current study proposed the experimental investigation of these alloys for potential applications in spintronics field.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Heusler alloys: electronic and magnetic properties · Magnetic properties of thin films · Rare-earth and actinide compounds
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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