Abstract
The Wien2k code is used to investigate the structural and electronic properties of Co2CuAl using tools of Density Functional Theory (DFT). In light of different exchange correlation potentials, we have obtained the information about optimized crystal structural, density of states (DOS), and band structure of possible non-magnetic and spin polarisation phases of this alloy. Structure optimization analysis revealed that the alloy is stable in the spin-polarised (SP) phase. Further the analysis of electronic DOS and band structure show the presence of anisotropic semi-metallic behaviour and indicate the potential of Co2CuAl to be a novel Heusler alloy.
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