Search results for: WIEN2K

Authors: Mouna Mesbahi, M. Loutfi Benkhedir

Abstract:

In CZTS films solar cell, the preferable reaction between Cu and sulfur vapor was likely to be induced by out diffusion of the bottom Cu component to the surface; this would lead to inhomogeneous distribution of the Cu component to form the Cu2SnS3 secondary phase and formation of many voids and crevices in the resulting CZTS film; which is also the cause of the decline in performance. In this work we study the electronic and optical properties of Cu2SnS3. For this purpose we used the Wien2k code based on the theory of density functional theory (DFT) with the modified Becke-Johnson exchange potential mBJ and the Hubbard potential individually or combined. We have found an energy gap 0.92 eV. The results are in good agreement with experimental results.

Keywords: Cu2SnS3, DFT, electronic and optical properties, mBJ+U, WIEN2K

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Authors: Aicha Bouhlala, Sabah Chettibi

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Doping CeO₂ with transition metals is an effective way of tuning its properties. In the present work, we have performed self-consistent ab-initio calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on the density functional theory (DFT) as implemented in the Wien2k simulation code to study the structural, electronic, and magnetic properties of the compound Ce₁₋ₓCuₓO₂ (x=12.5%) fluorite type oxide and to explore the effects of dopant Cu in ceria. The exchange correlation potential has been treated using the Perdew-Burke-Eenzerhof revised of solid (PBEsol). In structural properties, the equilibrium lattice constant is observed for the compound, which exists within the value of 5.382 A°. In electronic properties, the spin-polarized electronic bandstructure elucidates the semiconductor nature of the material in both spin channels, with the compound was observed to have a narrow bandgap on the spin-down configuration (0.162 EV) and bandgap on the spin-up (2.067 EV). Hence, the doped atom Cu plays a vital role in increasing the magnetic moments of the supercell, and the value of the total magnetic moment is found to be 2.99438 μB. Therefore, the compound Cu-doped CeO₂ shows a strong ferromagnetic behavior. The predicted results propose the compound could be a good candidate for spintronics applications.

Keywords: Cu-doped CeO₂, DFT, Wien2k, properties

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Authors: M. Babaeipour, M. Vejdanihemmat

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Optical properties of bulk and thin film of 1H-CaAlSi for two directions (1,0,0) and (0,0,1) were studied. The calculations are carried out by Density Functional Theory (DFT) method using full potential. GGA approximation was used to calculate exchange-correlation energy. The calculations are performed by WIEN2k package. The results showed that the absorption edge is shifted backward 0.82eV in the thin film than the bulk for both directions. The static values of the real part of dielectric function for four cases were obtained. The static values of the refractive index for four cases are calculated too. The reflectivity graphs have shown an intensive difference between the reflectivity of the thin film and the bulk in the ultraviolet region.

Keywords: 1H-CaAlSi, absorption, bulk, optical, thin film

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Authors: N. Lebga, Kh. Bouamama, K. Kassali

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We report first-principles calculation results on the structural and elastic properties of ZnS x Se1−x alloy for which we employed the virtual crystal approximation provided with the ABINIT program. The calculations done using density functional theory within the local density approximation and employing the virtual-crystal approximation, we made a comparative study between the numerical results obtained from ab-initio calculation using ABINIT or Wien2k within the Density Functional Theory framework with either Local Density Approximation or Generalized Gradient approximation and the pseudo-potential plane-wave method with the Hartwigzen Goedecker Hutter scheme potentials. It is found that the lattice parameter, the phase transition pressure, and the elastic constants (and their derivative with respect to the pressure) follow a quadratic law in x. The variation of the elastic constants is also numerically studied and the phase transformations are discussed in relation to the mechanical stability criteria.

Keywords: density functional theory, elastic properties, ZnS, ZnSe,

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Authors: Y. Benmalem , A. Abbad, W. Benstaali, T. Lantri

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Density functional theory is used to investigate the.the structural, electronic, and magnetic properties of the cubic anti-perovskites InNNi3 and ZnNNi3. The structure of antiperovskite also called (perovskite-inverse) identical to the perovskite structure of the general formula ABX3, where A is a main group (III–V) element or a metallic element, B is carbon or nitrogen, and X is a transition metal, displays a wide range of interesting physical properties, such as giant magnetoresistance. Elastic and electronic properties were determined using generalized gradient approximation (GGA), and local spin density approximation (LSDA) approaches, ), as implemented in the Wien2k computer package. The results show that the two compounds are strong ductile and satisfy the Born-Huang criteria, so they are mechanically stable at normal conditions. Electronic properties show that the two compounds studied are metallic and non-magnetic. The studies of these compounds have confirmed the effectiveness of the two approximations and the ground-state properties are in good agreement with experimental data and theoretical results available.

Keywords: anti-perovskites, elastic anisotropy, electronic band structure, first-principles calculations

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Authors: Karkour Selma

Abstract:

We conducted first principles full potential calculations using the Wien2k code to explore the structural, electronic, magnetic, and optical properties of SiNi₂O₄, a cubic normal spinel oxide. Our calculations, based on the GGA-PBEsol of the generalized gradient approximation, revealed several key findings. The spinel oxides exhibited a stable cubic structure in the ferromagnetic phase and showed 100% spin polarization. We determined the equilibrium lattice constant and internal parameter values. In terms of the electronic properties, we observed a direct bandgap of 2.68 eV for the spin-up configuration, while the spin-down configuration exhibited an indirect bandgap of 0.82 eV. Additionally, we calculated the total density of states and partial densities for each atom, finding a magnetic moment spin density of states of 8.0 μB per formula unit. The optical properties have been calculated. The real, Ԑ₁(ω) and the imaginary, Ԑ₂(ω) parts of the complex dielectric constants, refractivity, reflection and energy loss when light scattered from the material. The absorption region spanned from 1.5 eV to 14 eV, with significant intensity. The calculated results confirm the suitability of this material for optical and spintronic devices application.

Keywords: DFT, spintronic, GGA, spinel

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Authors: N. Berrouachedi, M. Bouslama, S. Rioual, B. Lescop, J. Langlois

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Using first-principles calculations within the LSDA (Local Spin Density Approximation) method based on density functional theory (DFT), the electronic structure and magnetic properties of zinc blende Fe/In0.5Ga0.5As/InPsuperlattice are investigated. This compound are found to be half -metallic ferromagnets with a total magnetic moment of 2.25μB per Fe. In addition to this, we reported the DRX measurements of the thick iron sample before and after annealing. One should note, after the annealing treatment at a higher temperature, the disappearance of the peak associated to the Fe(001) plane. In contrast to this report, we observed after the annealing at low temperature the additional peaks attributed to the presence of indium and Fe2As. This suggests a subsequent process consisting in a strong migration of atoms followed with crystallization at the higher temperature.To investigate the origin of magnetism and electronic structure in these zb compounds, we calculated the total and partial DOS of FeInP.One can see that µtotal=4.24µBand µFe=3.27µB in contrast µIn=0.021µB and µP=0.049µB.These results predicted that FeInP compound do belong to the class of zb half metallic HM ferromagnetswith a pseudo gap= 0.93 eVare more promising materials for spintronics devices.

Keywords: zincblend structure, half metallic ferromagnet, spin moments, total and partial DOS, DRX, Wien2k

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Authors: Amel Souidi, S. Bentata, B. Bouadjemi, T. Lantri, Z. Aziz

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Perovskite materials which include magnetic elements have relevance due to the technological perspectives in the spintronics industry. In this work, we have investigated the structural, electronic and magnetic properties of double perovskites Ba2MnXO6 with X= Mo and W by using the full-potential linearized augmented plane wave (FP-LAPW) method based on Density Functional Theory (DFT) [1, 2] as implemented in the WIEN2K [3] code. The interchange-correlation potential was included through the generalized gradient approximation (GGA) [4] as well as taking into account the on-site coulomb repulsive interaction in (GGA+U) approach. We have analyzed the structural parameters, charge and spin densities, total and partial densities of states. The results show that the materials crystallize in the 225 space group (Fm-3m) and have a lattice parameter of about 7.97 Å and 7.95 Å for Ba2MnMoO6 and Ba2MnWO6, respectively. The band structures reveal a metallic ferromagnetic (FM) ground state in Ba2MnMoO6 and half-metallic (HM) ferromagnetic (FM) ground state in the Ba2MnWO6 compound, with total magnetic moment equal 2.9951μB (Ba2MnMoO6 ) and 4.0001μB (Ba2MnWO6 ). The GGA+U calculations predict an energy gap in the spin-up bands in Ba2MnWO6. So we estimate that this material with HM-FM nature implies a promising application in spin-electronics technology.

Keywords: double perovskites, electronic structure, first-principles, semiconductors

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Authors: Kheira Hamaida, Mohamed Salah Halati

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In this current paper, our aim work is to link as possible the obtained simulation results and the other experimental ones, just focusing on the electronic and optical properties of ZnSe. The predictive spectra of the total and partial densities of states using the Full Potential Linearized/Augmented Plane Wave method with the newly Tran-Blaha (TB) modified Becke-Johnson (mBJ) exchange-correlation potential (EXC). So the upper valence energy (UVE) levels contain the relative contribution of Se-(4p and 3d) states with considerable contribution from the electrons of Zn-2s orbital. The dielectric function of w-ZnSe, with its two parts, appears with a noticeable anisotropy character. The microscopic origins of the electronic states that are responsible for the observed peaks in the spectrum are determined through the decomposition of the spectrum to the individual contributions of the electronic transitions between the pairs of bands, where Vi is an occupied state in the valence band, and Ci is an unoccupied state in the conduction band. X-PES (X Ray-Photo Electron Spectroscopy) is an important technique used to probe the homogeneity, stoichiometry, and purity state of the title compound. In order to check the electron transitions derived from simulations and the others from Reflected Electron Energy Loss Spectroscopy (REELS) technique which was of great sensitivity, is used to determine the interband electronic transitions. In the optical window (Eg), all the electron energy states created were also determined through the specific gaussian deconvolution of the photoluminescence spectrum (PLS) that probed under a room temperature (RT).

Keywords: spectroscopy, WIEN2K, IIB-VIA semiconductors, dielectric function

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Authors: J. Prathap Kumar, G. Vaitheeswaran

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The present study investigates the role of ammonium and potassium ion in the electronic, bonding and optical properties of dinitramide salts due to their stability and non-toxic nature. A detailed analysis of bonding between NH₄ and K with dinitramide, optical transitions from the valence band to the conduction band, absorption spectra, refractive indices, reflectivity, loss function are reported. These materials are well known as oxidizers in solid rocket propellants. In the present work, we use full potential linear augmented plane wave (FP-LAPW) method which is implemented in the Wien2k package within the framework of density functional theory. The standard DFT functional local density approximation (LDA) and generalized gradient approximation (GGA) always underestimate the band gap by 30-40% due to the lack of derivative discontinuities of the exchange-correlation potential with respect to an occupation number. In order to get reliable results, one must use hybrid functional (HSE-PBE), GW calculations and Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. It is very well known that hybrid functionals GW calculations are very expensive, the later methods are computationally cheap. The new developed TB-mBJ functionals use information kinetic energy density along with the charge density employed in DFT. The TB-mBJ functionals cannot be used for total energy calculations but instead yield very much improved band gap. The obtained electronic band gap at gamma point for both the ammonium dinitramide and potassium dinitramide are found to be 2.78 eV and 3.014 eV with GGA functional, respectively. After the inclusion of TB-mBJ, the band gap improved by 4.162 eV for potassium dinitramide and 4.378 eV for ammonium dinitramide. The nature of the band gap is direct in ADN and indirect in KDN. The optical constants such as dielectric constant, absorption, and refractive indices, birefringence values are presented. Overall as there are no experimental studies we present the improved band gap with TB-mBJ functional following with optical properties.

Keywords: ammonium dinitramide, potassium dinitramide, DFT, propellants

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Authors: B. Donkova, M. Nedyalkova, D. Mehandjiev

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Sparingly soluble manganese oxalate is an appropriate precursor for the preparation of nanosized manganese oxides, which have a wide range of technological application. During the precipitation of manganese oxalate, three crystal forms could be obtained – α-MnC₂O₄.2H₂O (SG C2/c), γ-MnC₂O₄.2H₂O (SG P212121) and orthorhombic MnC₂O₄.3H₂O (SG Pcca). The thermolysis of α-MnC₂O₄.2H₂O has been extensively studied during the years, while the literature data for the other two forms has been quite scarce. The aim of the present communication is to highlight the influence of the initial crystal structure on the decomposition mechanism of these three forms, their magnetic properties, the structure of the anhydrous oxalates, as well as the nature of the obtained oxides. For the characterization of the samples XRD, SEM, DTA, TG, DSC, nitrogen adsorption, and in situ magnetic measurements were used. The dehydration proceeds in one step with α-MnC₂O₄.2H2O and γ-MnC₂O₄.2H₂O, and in three steps with MnC₂O₄.3H2O. The values of dehydration enthalpy are 97, 149 and 132 kJ/mol, respectively, and the last two were reported for the first time, best to our knowledge. The magnetic measurements show that at room temperature all samples are antiferomagnetic, however during the dehydration of α-MnC₂O₄.2H₂O the exchange interaction is preserved, for MnC₂O₄.3H₂O it changes to ferromagnetic above 35°C, and for γ-MnC₂O₄.2H₂O it changes twice from antiferomagnetic to ferromagnetic above 70°C. The experimental results for magnetic properties are in accordance with the computational results obtained with Wien2k code. The difference in the initial crystal structure of the forms used determines different changes in the specific surface area during dehydration and different extent of Mn(II) oxidation during decomposition in the air; both being highest at α-MnC₂O₄.2H₂O. The isothermal decomposition of the different oxalate forms shows that the type and physicochemical properties of the oxides, obtained at the same annealing temperature depend on the precursor used. Based on the results from the non-isothermal and isothermal experiments, and from different methods used for characterization of the sample, a comparison of the nature, mechanism and peculiarities of the thermolysis of the different crystal forms of manganese oxalate was made, which clearly reveals the influence of the initial crystal structure. Acknowledgment: 'Science and Education for Smart Growth', project BG05M2OP001-2.009-0028, COST Action MP1306 'Modern Tools for Spectroscopy on Advanced Materials', and project DCOST-01/18 (Bulgarian Science Fund).

Keywords: crystal structure, magnetic properties, manganese oxalate, thermal behavior

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