Abstract: We present a theoretical investigation on the structural,
electronic properties and vibrational mode of nitrogen impurities
in ZnO. The atomic structures, formation and transition energies
and vibrational modes of (NO3)i interstitial or NO4 substituting
on an oxygen site ZnO were computed using ab initio total energy
methods. Based on Local density functional theory, our calculations
are in agreement with one interpretation of bound-excition
photoluminescence for N-doped ZnO. First-principles calculations
show that (NO3)i defects interstitial or NO4 substituting on an
Oxygen site in ZnO are important suitable impurity for p-type doping
in ZnO. However, many experimental efforts have not resulted in
reproducible p-type material with N2 and N2O doping. by means of
first-principle pseudo-potential calculation we find that the use of NO
or NO2 with O gas might help the experimental research to resolve
the challenge of achieving p-type ZnO.
Abstract: In this paper, we investigated the athermal pressure
behavior of the structural and elastic properties of scheelite BaWO4
phase up to 7 GPa using the ab initio pseudo-potential method. The
calculated lattice parameters pressure relation have been compared
with the experimental values and found to be in good agreement with
these results. Moreover, we present for the first time the investigation
of the elastic properties of this compound using the density functional
perturbation theory (DFPT). It is shown that this phase is
mechanically stable up to 7 GPa after analyzing the calculated elastic
constants. Other relevant quantities such as bulk modulus, pressure
derivative of bulk modulus, shear modulus; Young’s modulus,
Poisson’s ratio, anisotropy factors, Debye temperature and sound
velocity have been calculated. The obtained results, which are
reported for the first time to the best of the author’s knowledge, can
facilitate assessment of possible applications of the title material.
Abstract: We investigated the structure and electronic properties
of the compound Mg1-xBixO with varying concentrations of 0, ¼, ½,
and ¾ x bismuth in the the cesium chloride (CsCl), zinc-blende
(ZnS), nickel arsenide (NiAs) NaCl (rock-salt) and WZ (wurtzite)
phases. We calculated. The calculations were performed using the
first-principles pseudo-potential method within the framework of spin
density functional theory (DFT).