Our calculations are done with the help of density functional theory (DFT). Actually, we could find the structural and optical properties of the wurtzite-type ZnO compound. The pseudo-potential linearised augmented plane wave (PP-LAPW) method is applied to solve the Kuhn-Sham equations. The results are obtained using Both Generalized Gradient Approximation according to the scheme described by Perdew-Burke-Ernzerhof(GGAPBE) and Local Density Approximation according to the scheme described by CeperlyAlder (LDA-CA) approximations as two types of exchange-correlation. The convergence of energy and charge has been checked. This is in order to study the properties of the ground state. It was found that the primary cell constants calculated in the equilibrium state are very close to the previous theoretical works. The general results of optical properties including the imaginary part of the dielectric constant, reflectivity, absorption coefficient, refractive index, optical conductivity, and extinction coefficient of wurtzitephase ZnO under the imposed conditions are discussed and compared with previous works. Our results show new and important optical properties. Besides, we predicted the behavior of transparent conductive oxides in the direction of light
The structure, electronic and magnetic properties of the MgO bulk of (1x2x2) and (1x1x1) atoms for the B4 wurtzite phase, doped by Manganese Mn have been studied. Accordingly, the Mn atom location in the far and near spots was taken into account, as well as recognizing the magnetic interaction between both spots. Such initiative was provided thanks to the use of the density function theorem (DFT). As for the energy gap of the semiconductor MgO, it was calculated by the linearly increasing planar method, and by the local density approximation (LDA), not to mention the generalized gradient approximation (CGA).It is found that the calculated results agree well with other theoretical and experimental findings. Whereas, the energy gap and the total magnetic torque have been recorded for the Mn doped MgO in the (1x2x2) super Celle. Therefore, our given results have shown that the use of the classification-generalized approximation could enable us to provide more precise results of the d orbital composites, and they also added new properties to the new compound.
In the current paper, we present a systematic calculation based on the Density functional theory (DFT), which aims to highlight the potential effects of doping platinum Pt clusters and the new electronic and light structural characteristics of platinum-infused gold clusters Aun (n= 1-9), so that less energy clusters are selected from the rest of the isomers per cluster size. The most stable structures with the lowest 3D structures starting from n=6. The average length of the bonds between the atoms of each cluster and the binding energy of these clusters is calculated relative to their size. Structural characteristics were studied, discussed and compared with all calculated properties by Gradient Density Approximation (GGA) with the Local Density Approximation (LDA), also highlighted the intensity of calculated cases and comparison of Au2 cluster with PtAu that the grafting of Aun clusters platinum Pt, makes them have characteristics that distinguish them to be qualified in their use of chemical stimulation.
In this work, we present a systematic theoretical study based on the density function theory (DFT), Through which we aim to shed light on the potential effects of dopped gold Au clusters with a platinum Pt atom, and the search for the new structural, chemical properties that gold clusters will have thanks to this doping, Where the study is limited to the selection of clusters with the lowest energy among the other isomers for each cluster size. The resulting stable structures with lower energy reveal three dimensional structures starting at n = 6, Doping Aun clusters with platinum Pt atom leads to improvement in all properties calculated for these clusters. The chemical and electronic properties have been studied and discussed, for example Vertical electronic affinity, adiabatic electronic affinity, enthalpy and chemical hardness as a function of cluster size. All properties were calculated using generalized gradient density approximation (GGA) and locus density approximation (LDA) and compared them with each other. Where it turns out that the results obtained are close to previous theoretical and experimental studies somewhat similar to them. This type of study is presented for the first time using the density function theory.
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