Abstract:For pristine full‐Heusler structural L21‐Cr2CoGa thin films, full‐potential ab initio density‐functional theory (DFT) simulations within the generalized gradient approximation (GGA) are used to investigate the structural stability, the electronic and magnetic properties of the two possible (001) surfaces. It is found that: 1) the spin polarization at the CoGa‐terminated (001) surface state decreases to 27% from 69% in bulk due to the screening of the p‐electrons of the nonmagnetic sp atom Ga at surface; 2) the… Show more
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