Imaginary Part Of Dielectric Function Research Articles

First‐principles studies on physical properties for new half‐metallic perovskites AFeO3 (A = Ca, Sr, Ba): Spintronics and energy harvesting applications

AbstractIn this manuscript, structural, electronic, magnetic, and thermoelectric aspects of AFeO3 (A = Ca, Sr, Ba) have been calculated by means of the Full‐Potential Linearized Augmented Plane Wave Method (FP‐LAPW) using spin‐polarized Density Functional Theory (DFT). The calculated structural parameters have been found to be in good resemblance with previously available work. Enthalpy of formation and cohesive energy along with tolerance factor confirms structural stability. Electronic properties by Trans Blaha modified Becke–Johnson potential (TB‐mBJ) suggest metallic behavior in the spin‐up channel and semi‐conducting behavior in the spin‐down channel that supports half‐metallic behavior with mixed covalent and ionic bonding. Density of States (DOS) analysis confirms the major contribution of Fe‐3d‐states in the conduction band and O‐2p states in the valence band. The half‐metallic nature is further confirmed by the integer value of the total magnetic moment. The real and imaginary parts of dielectric functions, optical conductivities, absorption coefficients, reflectivity, and energy loss function have been calculated to evaluate suitability for optical applications. Thermoelectric properties with temperature range 300–900 K against chemical potential including figure of merit, Seebeck coefficient, thermal conductivities, and power factor, were examined using BoltzTraP code. Findings suggest that AFeO3 (A = Ca, Sr, Ba) compounds suitable for spintronic, thermoelectric as well as energy harvesting applications.

Role of surrounding dielectric matrices on the nonlinear properties of group II-VI core/shell dot in the presence of electric field

The effects of geometrical parameters, relaxation time, impurity distance, incident optical intensity and electric strength on binding energy of an impurity situated in CdSe/ZnS CSQD embedded into three commonly used dielectric environments (SiO2, CFM and 2M2P) are reported in the present paper. By means of effective mass approximation, density matrix approach and variationnal technique, electronic states and corresponding wavefunctions are employed in order to investigate the impact of mentioned parameters on the real and imaginary parts of both third order (nonlinear) optical suscepetibility as well as the complex dielectric function. The results show the effect of impact of dielectric environment surrounded by the core/shell dot, the third order (nonlinear) coefficients of dot embedded with SiO2 is found to be largest, the peak amplitude of third order susceptibility is blue shifted with the enhancement of electric field, the peak value not only increases but also suffers red shift as the optical intensity is increased, the single peak is doubled as the optical intensity is enhanced and it is broadened and the reduction of peak values of real and imaginary parts of dielectric function is observed with the surrounding of dielectric matrices. The dielectric environment, external perturbation, optical intensity in addition to the geometrical confinement can improve the performance of the optical properties.

Investigation of Optical functions, sub-bandgap transitions, and Urbach tail in the absorption spectra of Ga2O3 thin films deposited using mist-CVD

We report on the investigation of optical properties of epitaxial Ga2O3 thin films deposited at different temperatures using mist-Chemical Vapor Deposition on c-plane sapphire. The deposited films were of highly crystalline quality, with measured full width at half maxima (FWHM) of on-axis rocking curve scans as low as 62 arcsec for α-Ga2O3 sample grown at 500 °C. Pure phase κ-Ga2O3 was found to get stabilized as temperature increased to 650 °C. The optical properties of the as-deposited films were studied using absorbance, reflectance, and transmittance spectra. Various optical functions have been calculated, such as refractive index (n), extinction coefficient (k), real part of dielectric function (ϵreal), imaginary part of dielectric function (ϵimaginary) and high-frequency dielectric constant (ϵ∞). Furthermore, absorption spectra were modeled for sub-bandgap transitions and exponential onset near band-edge using Elliott–Toyozawa and Urbach–Martienssen models, respectively. Codi’s rule was used to estimate the value of the structural disorder parameter (χ) associated with Urbach’s tail. Variation of the extracted parameters, for instance, Urbach’s Energy (EU), phonon energy (hνp), steepness parameter (σ), electron–phonon interaction strength (Ee−phonon), Codi’s structural disorder parameter (χ), bandgap (Eg) and excitonic binding energy (Eexc) were studied against deposition temperature; these parameters were found to correlate with deposition temperature and hence the crystalline quality of the film. In light of the results, it was inferred that the exponential tail is inevitable at finite temperature because of the dominant Eg phonon mode present at ∼430cm−1 in α- or α- dominated Ga2O3 phase.

Nitrogen and phosphorus substitution driven optical anisotropy in bismuth chalcogenides [formula omitted] (X=Bi, N, P; Y=S, Se) from visible to IR region

In this study, we present structural, electronic and optical properties of bare and nitrogen, phosphorus substituted orthorhombic bismuth chalcogenide XBi7Y12 (X = Bi, N, P; Y=S, Se) within the framework of Density Functional Theory (DFT). The energy released during the formation of XBi7Y12 shows the favourability of the substitution. The substituted systems showed a systematic tunability of the energy band gap in the IR region. We predicted PBi7Se12 new direct band gap semiconductor having energy gap of 0.30 eV. The effective mass analysis studies were used to identify the type of newly designed semiconductor. The obtained results revealed that carrier effective mass for hole are lower than electron effective masses indicating the expected p-type conductivity in substituted systems. Appearance of a new energy peak near 0.88 eV in the imaginary part of dielectric function makes NBi7Y12 optically active in the IR region which extends their application over a wide spectral range. The optical response of the bare and substituted systems showed light polarization dependence in the IR and visible region indicating their potential towards photo-diodes, photo-catalysis, and photo-detectors.

Thermoelectric, optoelectronic properties and dynamical stability of Lithium Carbogallium LiGaC half-Heusler semiconductor under pressures

In this paper, we report the optoelectronic, thermoelectric properties and dynamic stability under the pressure of LiGaC half-Heusler within the Density Functional Theory (DFT) and semi-classical Boltzmann Transport Theory (BTT). The obtained results of the ground state show that the compound is structural, chemical, mechanical and dynamically stable in type I structure and maintains its stability under pressure. The obtained electronic properties reveal that the compound has a semiconducting nature with an indirect bandgap and the bandgap values slightly increase with pressure increase. The optical properties such as real and imaginary parts of dielectric function, refractive index and extinction coefficient, reflectivity and absorption coefficient and optical conductivity are calculated and discussed. The highest peaks of reflectivity and absorption coefficient are found in the ultra-violet (UV) region, suggesting that the compound LiGaC has a high potential for use in UV optoelectronic applications. The thermoelectric properties are also calculated in the temperature range from 300[Formula: see text]K to 900[Formula: see text]K and pressure range from 0[Formula: see text]GPa to 40[Formula: see text]GPa. At 300[Formula: see text]K and for all pressures selected, the maximum value of figure of merit is close to unity. Finally, we could make our conclusion that LiGaC is well suitable for multiple optical and thermoelectric applications.

Engineering of Vacancy Defects in WS2 Monolayer by Rare‐Earth (Er, Tm, Lu) Doping: A First‐Principles Study

Vacancy defects in two‐dimensional (2D) materials are critical to their properties. The substitutional doping in vacancy defects by rare‐earth atoms results in diverse material versatilities, but the effects and the corresponding mechanisms are far from being answered. Herein, the electronic and optical properties of vacancy defects and lanthanide rare‐earth (RE = Er, Tm, Lu) doping in WS2 monolayers are studied based on density functional theory with Hubbard correction (DFT + U). The formation energies of defective and doped systems are calculated under W‐rich and S‐rich conditions, respectively. The bandgap of WS2 with one W‐defect in a 4 × 4 × 1 supercell changes from direct to indirect, while S‐defect does not change the bandgap type of the supercell. When RE atoms are doped in the W‐defect, the bandgap returns to direct. WS2 supercells with intrinsic defects and Lu doped in [W] defect show the nonmagnetic property, while Er‐ and Tm‐doped supercells show obvious magnetic properties. The imaginary part of dielectric function and absorption coefficients increase drastically from visible to near‐infrared as RE atoms substitute W sites, and the bandgap shrinks due to the rise of the valance band maximum. This work proves RE doping in 2D WS2 is an effective technique for bandgap and carrier engineering.

First Principles study of Silver Argyrodites-structured compounds A8BC6 (A=Ag; B=Si, Ge; C=Te) for Opto-electronic application

The structural and optical properties of a material are studied using Density Functional Theory. By the method of full potential linearized augmented plane wave (FP-LAPW) silver argyrodites Ag8SiTe6 and Ag8GeTe6 has been investigated. To obtain stable geometry of A8BC6 materials, the energy minimization approach is applied. The Generalized Gradient Approximation (GGA) approach is used to optimize the crystal structure of the Argyrodites materials. All these compounds crystalize in a cubic unit cell with lattice constant increasing from 12.13 Å (Si) to 12.28 Å (Ge). The mBJ-functional shows a semiconducting nature Ag8SiTe6 for and metallic nature for Ag8GeTe6 of these compounds with an indirect band gap lying at the L-X symmetry points with a band gap of 0.24 eV (Si) and 0.0068 eV (Ge) to obtain the optical properties such as refractive index, complex dielectric constant with real and imaginary part of dielectric function, and other optical properties are discussed. Effective mass of electrons is smaller than those of holes resulting in higher carrier mobility for electrons. Due their direct band gap, these Argyrodites materials could be particularly useful in optoelectronic devices.

Monolayer black phosphorus: Tunable band gap and optical properties

Black phosphorus, with its tunable optical band gap, has gained significant interest due to its potential applications in optoelectronics. In this study, a first-principles approach based on density functional theory is used to examine the effects of Sc, Mn, and Ni doping on the electronic structure and optical properties of black phosphorus. The results indicate that the addition of impurity atoms with varying radii leads to a shift in the position of atoms surrounding the doping site. The band gaps of the doped systems are all reduced, with the most significant reduction observed in the Ni-doped system. Compared to intrinsic black phosphorus, the doped systems exhibit higher values of the imaginary part of dielectric function, optical absorbance, refractive index, and extinction coefficient in the visible and infrared regions. These findings suggest that Sc, Mn, and Ni-doped black phosphorus are suitable for optoelectronic devices, offering improved performance in the visible and infrared spectrum.

The effect of Ag content on the electronic structure and optical property of α-Fe2O3

The electronic structure and optical properties of Ag-doped α-Fe2O3 with different Ag contents (1.67 mol%, 3.33 mol%, 5.00 mol% and 6.67 mol%) were studied by density-functional theory (DFT). α-Fe2O3 has the characteristics of semimetal after Ag doping, and the semimetal property increases with increasing Ag contents. Doped Ag loses less electrons for Ag-doped α-Fe2O3 than corresponding Fe (replaced iron) for pure α-Fe2O3, which led the weaker Ag-O bond than Fe-O bond before Ag doping. However, the number of losing electrons for Ag increases gradually with the increase of Ag content. For optical properties, it is found that the peaks of imaginary parts of dielectric function and extinction coefficient for Ag-doped α-Fe2O3 shift to low energy (red shift) relative to those of pure α-Fe2O3. In the ultraviolet range (200 nm-380 nm), Ag doping reduces the optical absorption intensity. However, the optical absorption is enhanced steeply with the increase of Ag contents in the wavelength of 420 nm to 1400 nm. The optical absorption intensity of 3Ag-doped and 4Ag-doped α-Fe2O3 is similar in the visible range, suggesting that excessive Ag concentration (over 3 Ag) has little effect on the optical absorption property.

Design of novel type-I (type-II) band alignment in GeC-VXY (V = Cl, Br; Y = Se, Te) van der Waals heterostructure for optoelectronic and renewable energy application

Van der Waals heterostructure (vdWH) of two dimensional (2D) materials exhibit abundant physical properties as well as important applications in nanoelectronics, optoelectronics, photocatalysis and renewable energy. Here, we investigate optoelectronic and photocatalytic properties of vdWH GeC-VXY (X = Cl, Br; Y = Se, Te) by performing density functional calculations. Different staking models and stabilities of the vdWH are compared. Our calculated results confirms that GeC-VClSe (GeC-VBrSe) vdWH for model-I and II have direct type-II band alignment, playing crucial rule in light harvesting and detection; while the remaining vdWH have indirect band gaps with type-I band alignment. Optical properties in term of imaginary part of dielectric function have also been calculated, which show that all the first exitonic peaks lies in the visible region and also blue shifts are observed in vdWH. In the last we have calculated the photocatalytic properties of GeC-VXY (X = Cl, Br; Y = Se, Te) vdWH and found to be a potential photocatalytic for full water splitting at pH = 0.

Variation in gold monolayer properties on interaction with DNA/RNA nucleobases useful for DNA sensing

Interfacing DNA/RNA nucleobases with gold nanoparticles (AuNPs) has been thoroughly investigated for several biomedical and diagnostic applications because of its numerous advantages. In this work, the interaction of DNA/RNA nucleobases with recently reported pristine gold monolayer in HCP structure, has been explored by utilizing the Ab-initio calculations. The binding characteristics between the two entities, the charge transfer, and the optical and electronic properties of the nucleobase–gold monolayer system, show distinct results for each nucleobase. The binding energies of the nucleobase-Au monolayer system vary as: G > A ∼ C > T ∼ U. The density of states of the nucleobase-gold monolayer system clearly reveals the modulation in electronic properties owing its origin to the presence of nucleobase atoms. The changes in optical properties (plasmon frequencies, reflection cofficient and refractive index), and tunneling current characteristic of gold monolayer are observed due to gold-nucleobase interactions. On adsorption of nucleobase on gold monolayer, additional peaks appear in the EELS spectra and imaginary part of dielectric function and the values of refractive index, static dielectric constant and reflectance increase. We observe higher tunnel current and enhanced negative resistance region for nucleobase adsorbed systems. The results indicate that pristine Au-monolayer in HCP structure is a good candidate for DNA/RNA sequencing devices. Results from our current study are helpful in understanding experimental findings and may be beneficial for advancements in biosensing technology.

First-principles WC-GGA and mBJ calculations for structural, electronic, optical and elastic properties of MxGa1-xSb (M=Al, In, B) ternary alloys

GaSb based ternary alloys have indicated wide range variations in physical, electronic and optical properties. In the present study the structural, electronic, optical and elastic properties of MxGa1-xSb (M = Al, In, B) ternary alloys have been reported and discoursed based on the first-principles investigation. The current work attempts to provide an insight into the evolution of electronic, optical and elastic properties of ternary alloys of MxGa1-xSb (M = Al, In, B) with variation in their constituent compounds. Density functional theory (DFT) operation based on the augmented plane wave + local orbitals (APW + lo) method has been employed to estimate the structure, density of states (DOS), bandstructure, optical and the elastic properties of ternary alloys MxGa1-xSb (M = Al, In, B) for (x = 0, 0.25, 0.50, 0.75, 1) compositions. Computations were performed using the exchange-correlation energy functional from Wu-Cohen, a generalized-gradient approximation (WC-GGA) as well as the original modified Becke-Johnson exchange potential (mBJ) available with the WIEN2k code. As WC-GGA has been observed to underestimate the bandgap, the bandstructure of ternary alloys MxGa1-xSb (M = Al, In, B) for (x = 0, 0.25, 0.50, 0.75, 1) compositions has been reported using modified Becke-Johnson exchange potential (mBJ) method. In case of AlxGa1-xSb and BxGa1-xSb alloys, the bandgap values have been observed to deviate strongly from the Vegards law indicating the existence of a bowing parameter while the bandgap values of InxGa1-xSb alloys are in excellent agreement with the reported values and deviate marginally from the Vegards law. Further the optical properties, real and imaginary parts of ϵ(ω) and loss function of MxGa1-xSb (M = Al, In, B) for ternary alloys have been calculated using WC-GGA. The critical points, peaks and shoulders of imaginary part of dielectric function in these alloys have been reported. The elastic properties of these alloys, Bulk modulus (B), Shear modulus (G), Young modulus (E) and Poisson's coefficient (ν) have also been calculated using the Cubic-elastic and Tetra-elastic packages.

The more accurate determination of surface excitation parameters, the more accurate quantitative surface analysis

The accurate quantitative surface analysis for the study of nanostructures practically used for e.g. photocatalysis, electrocatalysis, energy storage and sensing applications is of high importance. Moreover, the accurate quantitative electron spectroscopy and analytical microscopy of semiconducting nanomaterials such as nano-photocatalysts relies on the accurate determination of surface excitation parameters (SEP). Reflection electron energy loss spectroscopy (REELS) as a surface sensitive technique could be applied for the determination of SEP. The chemical, mechanical, thermal stability, optical and dielectric properties of Ni6MnO8 as binary metal oxide makes such structure suitable for practical applications. Therefore, here Ni6MnO8 due to its great importance in its special applications was typically studied by REELS using the Yubero-Tougaard algorithm, which is based on dielectric response theory. After an extrapolation process applied to the obtained REELS spectrum, the energy gap (Eg) of this material was obtained to be 3 eV. The surface and bulk energy loss functions of the material were also determined. The values of inelastic mean free path (IMFP) of the electrons of different energies in the range of 500–4000 electron volts travelled in Ni6MnO8 were determined. In addition, from the obtained energy loss function (ELF), by using the Kramers-Kronig transformations of the real and imaginary parts of dielectric function (ε), the important optical parameters of Ni6MnO8 such as refractive index (n), attenuation coefficient (k) and absorption coefficient (μ) were determined. Finally, as a critical parameter in quantitative electron spectroscopy, the SEP and its angular distribution were determined. It was found that the Pauli-Tougaard model requires a modification to make it better descriptive to well fit the SEP data for a given material. Therefore, a more accurate model was obtained to make a better surface analysis and analytical microscopy.

Effects of Mg doping on physical properties of zinc-blende mercury selenide HgSe compound

Structural, electronic and optical properties of Hg1-xMgxSe (x = 0, 0.25, 0.5, 0.75 and 1) alloys have been investigated by using density functional theory calculations (DFT) with the generalized gradient approximation under the Perdew–Burke–Ernzerhof (GGA-PBE) method. In fact, we have studied and discussed the structural, electronic and optical properties of the HgSe when substituting the Mercury Hg by Magnesium element (Mg). The calculated structural parameters show a decrease trend with increasing the concentration of doping by the Mg element. The obtained results for the electronic properties indicate that HgSe is a semimetal material. However, Hg1-xMgxSe (x = 0.25, 0.5, 0.75 and 1) are semiconductors. Also, such materials exhibit a direct bandgap at Γ point symmetries. The optical parameters such as real and imaginary parts of dielectric function ε(ω), the refractive index n(ω), the absorption coefficient α(ω), the reflectivity R(ω), the optical conductivity σ(ω) and the energy loss function L(ω) were also studied and discussed.

Linear and nonlinear optical characteristics of Bi12SiO20 single crystals

Bi12SiO20 single crystals grown by Czochralski method were optically investigated in detail in the present paper. Transmission and reflection measurements were performed at room temperature in the 400–800 nm spectral range on the (111) plane. Linear and nonlinear optical characteristics of the Bi12SiO20 crystal were determined analyzing the transmission and reflection spectra. The spectral dependencies of absorption coefficient, skin depth, refractive index, optical and electrical conductivities, real and imaginary parts of dielectric function were plotted. Analyses of optical parameters presented the direct band gap and Urbach energies as 2.55 and 0.33 eV, respectively. Static refractive index and dielectric constant, oscillator strength, dispersion and single oscillator energies, nonlinear refractive index, first- and third-order nonlinear susceptibilities were revealed. Structural properties of the Bi12SiO20 crystal were investigated by x-ray diffraction and scanning electron microscopy measurements.

First-principles investigation of electronic and optical properties of Fe doped in CsBrO3 for enhanced photocatalytic hydrogen production

Self-consistent ab initio calculations carried out using full potential augmented plane wave (FP-LAPW) method were performed to study the electronic, optical and photocatalytic properties of CsBrO3 and Fe doped CsBrO3. Ground state and formation energy for CsBrO3-perovskite are calculated and analyzed. The magnetic moment of Cs, Br, Fe and O are calculated in CsBrO3 and CsBr0.34Fe0.66O3. The band structure, total and partial density of states (DOS) diagrams are discussed.The CsBrO3 have semiconductor character with a wide direct gap. The value of gap energy is 4.24 eV of CsBrO3. Fe doped in CsBrO3 lead to band gap narrowing 1.02 eV for spin up and 1.434 eV for spin dn , which enhances the visible light catalytic activity. The conduction band minimum (CBM) and valence band maximum (VBM) potentials vs. normal hydrogen electrode (NHE) are calculated and analyzed. The general profiles of the optical spectra and the optical properties, including the real and imaginary part of dielectric function, reflectivity, absorption and optical conductivity are discussed. Our results predict that Fe doped CsBrO3 is a promising visible light photo-catalyst for hydrogen production by water splitting.

Influence of structural, electronic and optical properties of boron and nitrogen doping in tetragonal PbTiO3: insight from first-principles

The structural, electronic and optical properties of intrinsic, B- and N-doped tetragonal PbTiO3 are investigated by first-principles calculations. After doping with B (N) atom, the stability of the system decreases, but it is still thermodynamically stable. B-doped (N-doped) PbTiO3 appear new B-2p (N-2p) impurity bands near Fermi level, reducing the bandwidth from 2.02eV to 0.56eV (0.43eV). Imaginary part of dielectric function has the largest peak at the photon energy of 5.81 eV, which originates from the transition of electrons from the occupied O-2p VB states to the unoccupied Ti-3d CB states. The static refractive index of B- and N-doped PbTiO3 are larger than that of PbTiO3. B-doped (N-doped) PbTiO3 can increase the light absorption capacity of near-infrared wavelengths and visible light, and energy loss in the visible light range is very small, indicating that Band N-doping are expected to improve the optical properties of PbTiO3.

Investigation of optical characteristics of PbMoO4 single crystals by spectroscopic ellipsometry

In this study, we investigated the optical properties of PbMoO4 single crystals grown by Czochralski method. Spectroscopic ellipsometry measurements were carried out in the energy region between 1.0 and 5.5 eV at room temperature. X-ray diffraction measurements were achieved for structural characterization. The resulted pattern exhibited one peak belonging to (200) plane. Spectral variations of complex dielectric function, complex refractive index, absorption coefficient and dissipation function were obtained from the analyses of ellipsometry data. Real part of dielectric function increased up to 4.0 eV and then decreased suddenly at above this value. Zero frequency refractive index and dielectric constant were found to be 2.04 and 4.15, respectively. High frequency dielectric constant was determined to be 4.36. Optical band gap of PbMoO4 crystals was calculated as 3.09 eV. Two critical points with energies of 3.57 and 4.34 eV were estimated from the analyses of second-energy derivative spectra of real and imaginary parts of dielectric function. It was determined that [MoO4]2− complexes and charge transfer from Pb2+ ions into the neighboring Mo groups were responsible for these interband transitions. Dissipation function increased with increasing photon energy.

Electronic, optical and thermoelectric properties of BN-Be(8,0) nanotube: DFT study

Based on density functional theory calculations, the electronic, optical and thermoelectric properties of pure BN(8,0) nanotube and under Be impurity are discussed. The BN(8,0) nanotube is a pure non-magnetic semiconductor with an energy gap of 3.66 eV along the Γ direction. Still, in the presence of the Be impurity, in BN(8,0) nanotube, we see magnetic asymmetry at its Fermi level, resulting in the BN-Be(8,0) nanotube compound having a half-metallic behavior. The real and imaginary parts of dielectric functions confirm the electronic properties so that in the imaginary part of the dielectric function in both optical directions x, z, in the pure phase, we see a gap of 4 eV, and in the impure form, the gap is about is zero. At energies above 5eV, the real part of the dielectric function is less than one, which represents the super luminescence behavior. Thermoelectric properties show that the effect of Seebeck at room temperature is significant in spin-up and increases with increasing temperature with a positive slope. Also, the merit and power factor coefficients increase at higher temperatures, which indicates the behavior of the power generator.

Density functional study of electronic, elastic and optical properties of [formula omitted] (x=0, 0.25, 0.50, 0.75, 1) alloys

In this study, the structural, electronic, elastic and optical properties of GaAs, GaN and their ternary alloys GaAs1−xNx (x = 0.25, 0.50, 0.75) are investigated within density functional theory utilizing WIEN2K package. The calculations are performed using the exchange-correlation energy functional from Wu-Cohen GGA for the structural and elastic properties and (mBJ –LDA) functional for the electronic and optical properties. The results show the calculated lattice constants as a function of x are in the best agreement with Vegard's linear rule. In the case of electronic properties, the electronic band structures are calculated and the results show GaAs1−xNx alloys are direct band gap semiconductors with a reduction in the band gap for N concentration x = 0.25 and x = 0.50. The results also show that the minimum band gap for the considered alloys occurs for N concentrations x = 0.25. Regarding the optical properties, the imaginary and real parts of dielectric function within the random phase approximation are investigated. The major points in the imaginary part of dielectric function are identified according to the electronic band structure calculations for each concentration. Furthermore, the elastic properties of considered alloys are investigated and the elastic constants, the bulk modulus, the shear modulus, the Young's modulus, the anisotropy factor and Poisson's ratio are calculated.