Correlation between magnetic state and bulk modulus of Cr2AlC
نویسندگان
چکیده
منابع مشابه
A critical evaluation of GGA + U modeling for atomic, electronic and magnetic structure of Cr2AlC, Cr2GaC and Cr2GeC.
In this work we critically evaluate methods for treating electron correlation effects in multicomponent carbides using a GGA + U framework, addressing doubts from previous works on the usability of density functional theory in the design of magnetic MAX phases. We have studied the influence of the Hubbard U-parameter, applied to Cr 3d orbitals, on the calculated lattice parameters, magnetic mom...
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