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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Indrajit Sharma, B., Maibam, J., Paul, R.S. et al. Studies on energy band structure of NbC and NbN using DFT. Indian J Phys 84, 671–674 (2010). https://doi.org/10.1007/s12648-010-0069-0
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DOI: https://doi.org/10.1007/s12648-010-0069-0