The ground state total SP (magnetic moment) is found to be 27% (42.256 μ B).
Owing to the emergence of unsaturated bonds at the surface, the surface layer atoms are found to carry more spin-polarization (SP) and atomic moments than that of inner layer atoms. It is demonstrated that, after relaxation, the (001) surface retains the bulk atomic positions, exhibiting no apparent surface reconstruction.
In this study, the adsorption of CO molecule over (001) surface of the Heusler alloy CrCoIrGa, has been investigated using DFT+U calculations.
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