Abstract
Energy band structure of NbC and NbN are calculated using generalized gradient approximation (GGA) within density functional theory (DFT) including five high symmetry points W, L, Γ, X and K. The lowest band corresponds to 2s band of non metal (C and N) atoms and the next lowest band is formed by 2p nonmetal. The decomposing points of t 2g states (Γ 25), e g states (Γ 12) and C or N 2p states (Γ 15) show interesting behavior different from earlier reports.
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