Structural and Electronic Properties of d -Nbn Single Crystal: First Principles Calculations

"The structural and electronic properties of cubic d -NbN are investigated using density functional theory (DFT) and all-electron full potential linearized augmented plane wave method (FPLAPW). The equilibrium structural parameters are determined by fitting the total energy as a function of volume to the Murnaghan's equation of state. We calculated the total and partial densities of states (DOS) and compared them with those computed by different authors. Our DOS at Fermi level is found to be very close to the experimental value. The band structure is computed, discussed and used to find the characteristic energy separations. Valence electron density contours are recorded and discussed. We deduced the partial charge densities of different bands and binding energies of valence core levels and compared them with experimental and theoretical results obtained by different authors.IntroductionNiobium nitride has been intensively investigated over the last decades because of its interesting physical properties and technological applications (superconducting microdevices, microelectronic, catalytic probes, and hard coatings) [l]. While the group IV transition metal nitrides (TMN) mainly crystallize in the cubic NaCl structure (Bl type), those of group V and VI nitrides occur as different phases. Thus for niobium nitride, many phases have been reported in the literature: cubic fcc d -NbN, tetragonal ? -Nb4N3, hexagonal d -NbN, hexagonal e -NbN, and low nitrogen content hexagonal ß -Nb2N [l, 2].Structural and electronic properties of niobium nitride were investigated theoretically and experimentally by many authors. For example, in 1975 Schwarz [3] obtained the partial density of states for NbC and NbN from APW band structure calculations. In 1975 Kallne and Pessa [4] studied the electronic structure of Nb, NbC and NbN by using X-ray emission. In 2003 Amriou et al. [5] studied the electronic structure and bonding mechanism of NbC and NbN compounds using first principle total energy calculations using the full-potential linearized augmented plane wave method. Also in 2006 Sanjines et. al [l] studied the electronic structure of the hexagonal~Nb2N, hexagonal' d -NbN, and cubic d -NbN thin fihns by using X-ray photoemission spectroscopy. They [l] also calculated the densities of states for these phases and used them in the interpretation of the experimental valance band spectra. Most of these studies are old and there is a need for more recent studies. According to our knowledge, there are little comprehensive theoretical studies on this subject by using FP-LAPW method [5], which proved its ability to give accurate results. In this work we used the FP-LAPW method to study the structural and electronic properties of the cubic (fee) o-NbN (space group Fm-3m, prototype NaCl) crystal."