Abstract:In the present study, the physical properties of the ground state in bulk and Co2CrAl Heuslerene compound are investigated by density functional theory (DFT). The effects of exchange-correlation potential on the calculations have been also investigated by GGA, GGA+U, and GGA+U+mBJ approximately. Here, three graphene-like structures with the thickness of about 8 Bohr have been labeled as α, β, and ϒ phases. The results demonstrate the mechanical stability of bulk Co2CrAl since it passes the elastic stability te… Show more
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