Ab-Initio Calculations of the Optical Properties of A-NBN Single Crystal

"We computed the optical properties of the cubic niobium nitride (o-NbN) compound using the full potential linearized augmented plane wave (FL-LAPW) method within density functional theory (DFT). The complex dielectric function and optical constants, such as optical absorption coefficient, refractive index, extinction coefficient, energy-loss spectrum, and reflectivity, are all calculated and compared with experimental results. The behavior of the computed quantities is similar to that obtained experimentally, but the optical positions are shifted to lower energies. This shift was related to the strong interband transitions, which are located at energies higher than 5 eV for NbN- as they are for IV B transition-metal mononitrides- and they appear in the computed spectra and not in the experimental spectra. These interband transitions simply shift the position of the reflectivity edge or the screened plasma frequency to the longer wavelength side.IntroductionIn recent years, NbN, as a transition metal nitride, has become a very popular material due to its high hardness, melting point, wear resistance, chemical inertness and temperature stability, which makes it suitable for use as emission cathodes in microelectronics and sensors, optical films and micro-mechanics etc [l]. Niobium nitride has long been known as highly polymorphic material, for which several crystalline structures have been reported in the literature [2]. These structures include the well known super-conducting rock-salt (Fm-3m, or Bl) structure (o-NbN), the hexagonal structure with space group p63/mmc and prototype Fe2N (18fuN), the hexagonalstructure with space group p63/mmc and prototype NiAs ~-NbN) and others.There has been a lot of computational studies for the structural and electronic properties ofNbN [3, 4-7], but according to our knowledge there is not any computational work that has been devoted to study the optical properties of this transition metal compound. At the same time a number of authors had performed experimental work in this direction. For example, Xin-kang et. al [l] studied the microstructure and optical properties of magnetron sputtered NbN thin films. Torche et. al [8] studied the composition, structure, electrical and optical properties of nonstoichiometric niobium nitrides. Newport et. al [9] investigated the reflection and transmission spectra of cubic niobium nitride films, and Tanabe et. al [10] had investigated the optical parameters and reflectivity of reactively sputtered NbN thin films by using in situ ellipsometry."