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The electronic structures of R 2 Fe 3 Si 5 (where R = Lu, Tm, Er, Tb, Yb) intermetallics have been calculated from first principles in local-spin density (LSDA) and LSDA + U approaches. The majority of rare-earth iron silicides, except for the heavy-fermion Yb-based compound, exhibit almost equal values of density of states at the Fermi level (E F ) as well as very...
Using first-principles technique, the electronic structures of χ-carbides Fe 5−x Mn x C 2 (x = 1–5) are studied. There exists charges transfer from metal cation to C atoms in χ-carbides, and this reveals an ionic contribution to the bonds. The calculated formation energy of Fe 5 C 2 is 0.136 eV/f.u. and the formation energy of Mn 5 C 2 is −0...
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