Gallium arsenide diamondoids structural and vibrational properties are investigated using density functional theory at the PBE/6-31(d) level and basis including polarization functions. Variation of energy gap as these diamondoids increase in size is seen to follow confinement theory for diamondoids having nearly equiaxed dimensions. Density of energy states transforms from nearly single levels to band structure as we reach larger diamondoids. Bonds of surface hydrogen with As atoms are relatively localized and shorter than that bonded to Ga atoms. Ga-As bonds have a distribution range of values due to surface reconstruction and effect of bonding to hydrogen atoms. Experimental bulk Ga-As bond length (2.45 Å) is within this distribution range. Tetrahedral and dihedral angles approach values of bulk as we go to higher diamondoids. Optical-phonon energy of larger diamondoids stabilizes at 0.037 eV (297 cm-1) compared to experimental 0.035 eV (285.2 cm-1). Ga-As force constant reaches 1.7 mDyne/Å which is comparable to Ga-Ge force constant (1.74 mDyne/Å). Hydrogen related vibrations are nearly constant and serve as a fingerprint of GaAs diamondoids while Ga-As vibrations vary with size of diamondoids.
This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cle
... Show MoreIn this paper, a theoretical study of the energy spectra and the heat capacity of one electron quantum dot with Gaussian Confinement in an external magnetic field are presented. Using the exact diagonalization technique, the Hamiltonian of the Gaussian Quantum Dot (GQD) including the electron spin is solved. All the elements in the energy matrix are found in closed form. The eigenenergies of the electron were displayed as a function of magnetic field, Gaussian confinement potential depth and quantum dot size. Explanations to the behavior of the quantum dot heat capacity curve, as a function of external applied magnetic field and temperature, are presented.
In this work we investigate and calculate theoretically the variation in a number of optoelectronic properties of AlGaAs/GaAs quantum wire laser, with emphasis on the effect of wire radius on the confinement factor, density of states and gain factor have been calculated. It is found that there exist a critical wire radius (rc) under which the confinement of carriers are very weak. Whereas, above rc the confinement factor and hence the gain increase with increasing the wire radius.
In this research we studied the structural and optical properties of (CdTe) thin films which have been prepared by thermal evaporation deposition method on the glass substrate at R.T with thickness (450  25) nm., as a function of doping ratio with copper element in (1,3,5) % rate .The structure measurement by X-ray diffraction (XRD) analyses shows that the single phase of (CdTe) with polycrystalline structure with a preferred orientation [111]. The optical measurement shows that the (CdTe) films have a direct energy gap, and they decrease with the increase of doping ratio reaching to 5% . The optical constants are investigated and calculated, such as absorpti
... Show MoreThin films of pure tin mono-sulfide SnS with thicknesses of (0.85) μm were prepared by chemical spray pyrolysis technique and annealed for two hours with 673K.The effect of annealing on structural and optical properties for films prepared was studied. X-Ray diffraction analysis showed the polycrystalline with orthorhombic structure. It was found that annealing process increased the intensity of diffraction peaks. Optical properties of all samples were studied by recording the absorption and transmission  
... Show MoreIn this paper the effect of thermal annealing on the structural and optical properties of Antimony Selenide (Sb2Se3) is investigated. Sb2Se3 powder is evaporated on clean amorphous glass substrates at room temperature under high vacuum pressure (4.5×10-6 mbar) to form thin films. The structural investigation was done with the aid of X-ray diffraction (XRD) and atomic force microscopy (AFM). The amorphous to polycrystalline transformation of these thin films was shown by X-ray diffraction analysis after thermal annealing. These films' morphology is explained. (UV-Vis ) spectra in ranges from 300 to 1100 nm was used to examine the optical properties of the films .The absorption coefficient and optical energy gap of the investigated films are
... Show MoreLow- and medium-carbon structural steel components face random vibration and dynamic loads (like earthquakes) in many applications. Thus a modification to improve their mechanical properties, essentially damping properties, is required. The present study focuses on improving and developing these properties, significantly dampening properties, without losing the other mechanical properties. The specimens used in the present study are structural steel ribbed bar ISO 6935 subjected to heating temperatures of (850, 950, and 1050) ˚C, and cooling schemes of annealing, normalizing, sand, and quenching was selected. The damping properties of the specimens were measured experimentally with the area under the curve for the loadi
... Show MoreIn this research, the structural and optical measurements were made on the Zinc oxide (ZnO) films prepared by two methods once by using chemical spray pyrolysis technique, and another by using thermal evaporation technique before and after irradiation by Gamma –Ray (γ – rays) from source type (Cs 137) with an energy (0.611)MeV as a function of gamma dose (0.15,0.3 and 0.45) Gy. The thickness of all films prepared by two method was about (300 ± 50) nm. XRD is used to characterize the structural properties, the results demonstrated that all samples prepared by two method before and after irradiation have polycrystalline structure with a preferred orientation (002).Also it showed that the structural properties are weakly
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