1Department of Physics, Assam University, Silchar 788 011, Assam, India.
2Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi-110025, India.
3Department of Physics, Mizoram University, Tanhril, Aizawl-796 009, Mizoram, India.
* Corresponding Author.
We investigate the energy band structures of NbC and NbN within density functional theory using generalized gradient approximation. We present the results of variation of total energy of NbC and NbN at different volume ranging from 10 percent smaller to 10 percent greater than the experimental volume respectively. Energy band structures of NbC and NbN including five high symmetry points W, L, Λ, X and K show the shifting of Fermi energy from the earlier value reported. The decomposing points of t2g states (Γ25), eg states (Γ12) and C or N 2p states (Γ15) show interesting behavior different from earlier reports.
Transition metals, Fermi energy, Band Structure, Density of States, Contour plot
