Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 7435

Search results for: electronic structure

7435 Electronic, Structure and Magnetic Properties of KXF3(X= Fe, Co, Mn, V) from Ab Initio Calculations

Authors: M. Ibrir, S. Berri, S. Lakel, D. Maouche And Y. Medkour

Abstract:

We have performed first-principle calculations of the structural, electronic and magnetic properties of KFeF3, KCoF3, KMnF3, KVF3, using full-potential linearized augmented plane-wave (FP-LAPW) scheme within GGA. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Also, we have presented our results of the band structure and the density of states. The magnetic moments of KFeF3, KCoF3, KMnF3, KVF3 compounds are in most came from the exchange-splitting of X-3d orbital.

Keywords: Ab initio calculations, electronic structure, magnetic materials

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7434 Full Potential Calculation of Structural and Electronic Properties of Perovskite BiAlO3 and BiGaO3

Authors: M. Harmel, H. Khachai

Abstract:

The first principles within the full potential linearized augmented plane wave (FP-LAPW) method were applied to study the structural and electronic properties of cubic perovskite-type compounds BiAlO3 and BiGaO3. The lattice constant, bulk modulus, its pressure derivative, band structure and density of states were obtained. The results show that BiGaO3 should exhibit higher hardness and stiffness than BiAlO3. The Al–O or Ga–O bonds are typically covalent with a strong hybridization as well as Bi–O ones that have a significant ionic character. Both materials are weakly ionic and exhibit wide and indirect band gaps, which are typical of insulators.

Keywords: DFT, Ab initio, electronic structure, Perovskite structure, ferroelectrics

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7433 Ab Initio Study of Electronic Structure and Transport of Graphyne and Graphdiyne

Authors: Zeljko Crljen, Predrag Lazic

Abstract:

Graphene has attracted a tremendous interest in the field of nanoelectronics and spintronics due to its exceptional electronic properties. However, pristine graphene has no band gap, a feature needed in building some of the electronic elements. Recently, a growing attention has been given to a class of carbon allotropes of graphene with honeycomb structures, in particular to graphyne and graphdiyne. They are characterized with a single and double acetylene bonding chains respectively, connecting the nearest-neighbor hexagonal rings. With an electron density comparable to that of graphene and a prominent gap in electronic band structures they appear as promising materials for nanoelectronic components. We studied the electronic structure and transport of infinite sheets of graphyne and graphdiyne and compared them with graphene. The method based on the non-equilibrium Green functions and density functional theory has been used in order to obtain a full ab initio self-consistent description of the transport current with different electrochemical bias potentials. The current/voltage (I/V) characteristics show a semi-conducting behavior with prominent nonlinearities at higher voltages. The calculated band gaps are 0.52V and 0.59V, respectively, and the effective masses are considerably smaller compared to typical semiconductors. We analyzed the results in terms of transmission eigenchannels and showed that the difference in conductance is directly related to the difference of the internal structure of the allotropes.

Keywords: electronic transport, graphene-like structures, nanoelectronics, two-dimensional materials

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7432 Characterization of Nickel Based Metallic Superconducting Materials

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

Abstract:

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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7431 Electronic Structure and Optical Properties of YNi₄Si-Type GdNi₅: A Coulomb Corrected Local-Spin Density Approximation Study

Authors: Sapan Mohan Saini

Abstract:

In this work, we report the calculations on the electronic and optical properties of YNi₄Si-type GdNi₅ compound. Calculations are performed using the full-potential augmented plane wave (FPLAPW) method in the framework of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Spin polarised calculations of band structure show that several bands cross the Fermi level (EF) reflect the metallic character. Analysis of density of states (DOS) demonstrates that spin up Gd-f states lie around 7.5 eV below EF and spin down Gd-f lie around 4.5 eV above EF. We found Ni-3d states mainly contribute to DOS from -5.0 eV to the EF. Our calculated results of optical conductivity agree well with the experimental data.

Keywords: electronic structure, optical properties, FPLAPW method, YNi₄Si-type GdNi₅

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7430 Structural and Electronic Properties of Cd0.75V0.25S Alloy

Authors: H. Baltache, M. El Amine. Monir, R. Khenata, D. Rached, T. Seddik

Abstract:

The first principles calculations based on the density functional theory (DFT) by using the full-potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) in order to investigate the structural and electronic properties of Cd1-xVxS alloy at x = 0.25 in zincblende structure. For the structural properties, we have calculated the equilibrium lattice parameters, such as lattice constant, bulk modulus and first pressure derivatives of the bulk modulus. From the electronic structure, we obtain that Cd0.75V0.25S alloy is nearly half-metallic. The analysis of the density of states (DOS) curves allow to evaluate the spin-exchange splitting energies Δx(d) and Δx(pd) that are generated by V-3d states, where the effective potential for spin-down case is attractive than for spin-up case. Calculations of the exchange constants N0α (valence band) and N0β (conduction band) are served to describe the magnetic behavior of the compounds.

Keywords: first-principles calculations, structural properties, electronic properties

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7429 First-Principles Investigation of the Structural and Electronic Properties of Mg1-xBixO

Authors: G. P. Abdel Rahim, M. María Guadalupe Moreno Armenta, Jairo Arbey Rodriguez

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 NaCl (rock-salt) and WZ (wurtzite) phases. The calculations were performed using the first-principles pseudo-potential method within the framework of spin density functional theory (DFT). Our calculations predict that for Bi concentrations greater than ~70%, the WZ structure is more favorable than the NaCl one and that for x = 0 (pure MgO), x = 0.25 and x = 0.50 of Bi concentration the NaCl structure is more favorable than the WZ one. For x = 0.75 of Bi, a transition from wurtzite towards NaCl is possible, when the pressure is about 22 GPa. Also It has been observed the crystal lattice constant closely follows Vegard’s law, that the bulk modulus and the cohesion energy decrease with the concentration x of Bi.

Keywords: DFT, Mg1-xBixO, pseudo-potential, rock-salt, wurtzite

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7428 Electronic Structure Calculation of AsSiTeB/SiAsBTe Nanostructures Using Density Functional Theory

Authors: Ankit Kargeti, Ravikant Shrivastav, Tabish Rasheed

Abstract:

The electronic structure calculation for the nanoclusters of AsSiTeB/SiAsBTe quaternary semiconductor alloy belonging to the III-V Group elements was performed. Motivation for this research work was to look for accurate electronic and geometric data of small nanoclusters of AsSiTeB/SiAsBTe in the gaseous form. The two clusters, one in the linear form and the other in the bent form, were studied under the framework of Density Functional Theory (DFT) using the B3LYP functional and LANL2DZ basis set with the software packaged Gaussian 16. We have discussed the Optimized Energy, Frontier Orbital Energy Gap in terms of HOMO-LUMO, Dipole Moment, Ionization Potential, Electron Affinity, Binding Energy, Embedding Energy, Density of States (DoS) spectrum for both structures. The important findings of the predicted nanostructures are that these structures have wide band gap energy, where linear structure has band gap energy (Eg) value is 2.375 eV and bent structure (Eg) value is 2.778 eV. Therefore, these structures can be utilized as wide band gap semiconductors. These structures have high electron affinity value of 4.259 eV for the linear structure and electron affinity value of 3.387 eV for the bent structure form. It shows that electron acceptor capability is high for both forms. The widely known application of these compounds is in the light emitting diodes due to their wide band gap nature.

Keywords: density functional theory, DFT, density functional theory, nanostructures, HOMO-LUMO, density of states

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7427 Raman Spectroscopy of Carbon Nanostructures in Strong Magnetic Field

Authors: M. Kalbac, T. Verhagen, K. Drogowska, J. Vejpravova

Abstract:

One- and two-dimensional carbon nano structures with sp2 hybridization of carbon atoms (single walled carbon nano tubes and graphene) are promising materials in future electronic and spintronics devices due to specific character of their electronic structure. In this paper, we present a comparative study of graphene and single-wall carbon nano tubes by Raman spectro-microscopy in strong magnetic field. This unique method allows to study changes in electronic band structure of the two types of carbon nano structures induced by a strong magnetic field.

Keywords: carbon nano structures, magnetic field, raman spectroscopy, spectro-microscopy

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7426 Electronic Mentoring: How Can It Be Used with Teachers?

Authors: Roberta Gentry

Abstract:

Electronic mentoring is defined as a relationship between a mentor and a mentee using computer mediated communication (CMC) that is intended to develop and improve mentee’s skills, confidence, and cultural understanding. This session will increase knowledge about electronic mentoring, its uses, and outcomes. The research behind electronic mentoring and descriptions of existing programs will also be shared.

Keywords: electronic mentoring, mentoring, beginning special educators, education

Procedia PDF Downloads 148
7425 Theoretical Study of Electronic Structure of Erbium (Er), Fermium (Fm), and Nobelium (No)

Authors: Saleh O. Allehabi, V. A. Dzubaa, V. V. Flambaum, Jiguang Li, A. V. Afanasjev, S. E. Agbemava

Abstract:

Recently developed versions of the configuration method for open shells, configuration interaction with perturbation theory (CIPT), and configuration interaction with many-body perturbation theory (CI+MBPT) techniques are used to study the electronic structure of Er, Fm, and No atoms. Excitation energies of odd states connected to the even ground state by electric dipole transitions, the corresponding transition rates, isotope shift, hyperfine structure, ionization potentials, and static scalar polarizabilities are calculated. The way of extracting parameters of nuclear charge distribution beyond nuclear root mean square (RMS) radius, e.g., a parameter of quadrupole deformation β, is demonstrated. In nuclei with spin > 1/2, parameter β is extracted from the quadrupole hyperfine structure. With zero nuclear spin or spin 1/2, it is impossible since quadrupole zero, so a different method was developed. The measurements of at least two atomic transitions are needed to disentangle the contributions of the changes in deformation and nuclear RMS radius into field isotopic shift. This is important for testing nuclear theory and for searching for the hypothetical island of stability. Fm and No are heavy elements approaching the superheavy region, for which the experimental data are very poor, only seven lines for the Fm element and one line for the No element. Since Er and Fm have similar electronic structures, calculations for Er serve as a guide to the accuracy of the calculations. Twenty-eight new levels of Fm atom are reported.

Keywords: atomic spectra, electronic transitions, isotope effect, electron correlation calculations for atoms

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7424 Spin Resolved Electronic Behavior of Zno Nanoribbons

Authors: Serkan Caliskan

Abstract:

The aim of this study is to understand the spin-resolved properties of ZnO armchair and zigzag nanoribbons. The spin polarization can be induced by either geometry of the nanoribbons or ferromagnetic electrodes. Hence, spin-dependent behavior is revealed in these nanostructures in the absence of external magnetic field. Both electronic structure and magnetic properties of the nanoribbons are analyzed, employing first-principles calculations through Density Functional Theory. The relevant properties using the spin-dependent band structure, conductance, transmission, density of states and magnetic moment are elucidated. These results can be utilized to describe the nanoscale structures and stimulate the experimental works.

Keywords: first principles, spin polarized transport, ZnO device, ZnO nanoribbons

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7423 Electronic Structure Studies of Mn Doped La₀.₈Bi₀.₂FeO₃ Multiferroic Thin Film Using Near-Edge X-Ray Absorption Fine Structure

Authors: Ghazala Anjum, Farooq Hussain Bhat, Ravi Kumar

Abstract:

Multiferroic materials are vital for new application and memory devices, not only because of the presence of multiple types of domains but also as a result of cross correlation between coexisting forms of magnetic and electrical orders. In spite of wide studies done on multiferroic bulk ceramic materials their realization in thin film form is yet limited due to some crucial problems. During the last few years, special attention has been devoted to synthesis of thin films like of BiFeO₃. As they allow direct integration of the material into the device technology. Therefore owing to the process of exploration of new multiferroic thin films, preparation, and characterization of La₀.₈Bi₀.₂Fe₀.₇Mn₀.₃O₃ (LBFMO3) thin film on LaAlO₃ (LAO) substrate with LaNiO₃ (LNO) being the buffer layer has been done. The fact that all the electrical and magnetic properties are closely related to the electronic structure makes it inevitable to study the electronic structure of system under study. Without the knowledge of this, one may never be sure about the mechanism responsible for different properties exhibited by the thin film. Literature review reveals that studies on change in atomic and the hybridization state in multiferroic samples are still insufficient except few. The technique of x-ray absorption (XAS) has made great strides towards the goal of providing such information. It turns out to be a unique signature to a given material. In this milieu, it is time honoured to have the electronic structure study of the elements present in the LBFMO₃ multiferroic thin film on LAO substrate with buffer layer of LNO synthesized by RF sputtering technique. We report the electronic structure studies of well characterized LBFMO3 multiferroic thin film on LAO substrate with LNO as buffer layer using near-edge X-ray absorption fine structure (NEXAFS). Present exploration has been performed to find out the valence state and crystal field symmetry of ions present in the system. NEXAFS data of O K- edge spectra reveals a slight shift in peak position along with growth in intensities of low energy feature. Studies of Mn L₃,₂- edge spectra indicates the presence of Mn³⁺/Mn⁴⁺ network apart from very small contribution from Mn²⁺ ions in the system that substantiates the magnetic properties exhibited by the thin film. Fe L₃,₂- edge spectra along with spectra of reference compound reveals that Fe ions are present in +3 state. Electronic structure and valence state are found to be in accordance with the magnetic properties exhibited by LBFMO/LNO/LAO thin film.

Keywords: magnetic, multiferroic, NEXAFS, x-ray absorption fine structure, XMCD, x-ray magnetic circular dichroism

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7422 Electronic and Optical Properties of Li₂S Antifluorite Material

Authors: Brahim Bahloul, Khatir Babesse, Azzedine Dkhira, Yacine Bahloul, Dalila Hammoutene

Abstract:

In this paper, we investigate with ab initio calculations some structural and optoelectronic properties of Li₂S compound. The structural and electronic properties of the Li₂S antifluorite structure have been studied by first-principles calculations within the density functional theory (DFT), whereas the optical properties have been obtained using empirical relationships such as the modified Moss relation. Our calculated lattice parameters are in good agreement with the experimental data and other theoretical calculations. The electronic band structures and density of states were obtained. The anti-fluorite Li₂S present an indirect band gap of 3.388 eV at equilibrium. The top of the valence bands reflects the p electronic character for both structures. The calculated energy gaps and optical constants are in good agreement with experimental measurements.

Keywords: Ab initio calculations, antifluorite, electronic properties, optical properties

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7421 InP Nanocrystals Core and Surface Electronic Structure from Ab Initio Calculations

Authors: Hamad R. Jappor, Zeyad Adnan Saleh, Mudar A. Abdulsattar

Abstract:

The ab initio restricted Hartree-Fock method is used to simulate the electronic structure of indium phosphide (InP) nanocrystals (NCs) (216-738 atoms) with sizes ranging up to about 2.5 nm in diameter. The calculations are divided into two parts, surface, and core. The oxygenated (001)-(1×1) facet that expands with larger sizes of nanocrystals is investigated to determine the rule of the surface in nanocrystals electronic structure. Results show that lattice constant and ionicity of the core part show decreasing order as nanocrystals grow up in size. The smallest investigated nanocrystal is 1.6% larger in lattice constant and 131.05% larger in ionicity than the converged value of largest investigated nanocrystal. Increasing nanocrystals size also resulted in an increase of core cohesive energy (absolute value), increase of core energy gap, and increase of core valence. The surface states are found mostly non-degenerated because of the effect of surface discontinuity and oxygen atoms. Valence bandwidth is wider on the surface due to splitting and oxygen atoms. The method also shows fluctuations in the converged energy gap, valence bandwidth and cohesive energy of core part of nanocrystals duo to shape variation. The present work suggests the addition of ionicity and lattice constant to the quantities that are affected by quantum confinement phenomenon. The method of the present model has threefold results; it can be used to approach the electronic structure of crystals bulk, surface, and nanocrystals.

Keywords: InP, nanocrystals core, ionicity, Hartree-Fock method, large unit cell

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7420 Prediction Study of the Structural, Elastic and Electronic Properties of the Parent and Martensitic Phases of Nonferrous Ti, Zr, and Hf Pure Metals

Authors: Tayeb Chihi, Messaoud Fatmi

Abstract:

We present calculations of the structural, elastic and electronic properties of nonferrous Ti, Zr, and Hf pure metals in both parent and martensite phases in bcc and hcp structures respectively. They are based on the generalized gradient approximation (GGA) within the density functional theory (DFT). The shear modulus, Young's modulus and Poisson's ratio for Ti, Zr, and Hf metals have were calculated and compared with the corresponding experimental values. Using elastic constants obtained from calculations GGA, the bulk modulus along the crystallographic axes of single crystals was calculated. This is in good agreement with experiment for Ti and Zr, whereas the hcp structure for Hf is a prediction. At zero temperature and zero pressure, the bcc crystal structure is found to be mechanically unstable for Ti, Zr, and Hf. In our calculations the hcp structures is correctly found to be stable at the equilibrium volume. In the electronic density of states (DOS), the smaller n(EF) is, the more stable the compound is. Therefore, in agreement with the results obtained from the total energy minimum.

Keywords: Ti, Zr, Hf, pure metals, transformation, energy

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7419 Interfacing and Replication of Electronic Machinery Using MATLAB/SIMULINK

Authors: Abdulatif Abdulsalam, Mohamed Shaban

Abstract:

This paper introduces interfacing and replication of electronic tools based on the MATLAB/ SIMULINK mock-up package. Mock-up components contain dc-dc converters, power issue rectifiers, motivation machines, dc gear, synchronous gear, and more entire systems. Power issue rectifier model includes solid state device models. The tools are the clear-cut structure and mock-up of complex energetic systems connecting with power electronic machines.

Keywords: power electronics, machine, MATLAB, simulink

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7418 Theoretical Investigation of the Singlet and Triplet Electronic States of ⁹⁰ZrS Molecules

Authors: Makhlouf Sandy, Adem Ziad, Taher Fadia, Magnier Sylvie

Abstract:

The electronic structure of 90ZrS has been investigated using Ab-initio methods based on Complete Active Space Self Consistent Field and Multi-reference Configuration Interaction (CASSCF/MRCI). The number of predicted states has been extended to 14 singlet and 12 triplet lowest-lying states situated below 36000cm-1. The equilibrium energies of these 26 lowest-lying electronic states have been calculated in the 2S+1Λ(±) representation. The potential energy curves have been plotted in function of the inter-nuclear distances in a range of 1.5 to 4.5Å. Spectroscopic constants, permanent electric dipole moments and transition dipole moments between the different electronic states have also been determined. A discrepancy error of utmost 5% for the majority of values shows a good agreement with available experimental data. The ground state is found to be of symmetry X1Σ+ with an equilibrium inter-nuclear distance Re= 2.16Å. However, the (1)3Δ is the closest state to X1Σ+ and is situated at 514 cm-1. To the best of our knowledge, this is the first time that the spin-orbit coupling has been investigated for all the predicted states of ZrS. 52 electronic components in the Ω(±) representation have been predicted. The energies of these components, the spectroscopic constants ωe, ωeχe, βe and the equilibrium inter-nuclear distances have been also obtained. The percentage composition of the Ω state wave-functions in terms of S-Λ states was calculated to identify their corresponding main parents. These (SOC) calculations have determined the shift between (1)3Δ1 and X1Σ+ states and confirmed the ground state type being 1Σ+.

Keywords: CASSCF/MRCI, electronic structure, spin-orbit effect, zirconium monosulfide

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7417 Polymer in Electronic Waste: An Analysis

Authors: Anis A. Ansari, Aftab A. Ansari

Abstract:

Electronic waste is inundating the traditional solid-waste-disposal facilities, which are inadequately designed to handle and manage such type of new wastes. Since electronic waste contains mostly hazardous and even toxic materials, the seriousness of its effects on human health and the environment cannot be ignored in present scenario. Waste from the electronic industry is increasing exponentially day by day. From the last 20 years, we are continuously generating huge quantities of e-waste such as obsolete computers and other discarded electronic components, mainly due to evolution of newer technologies as a result of constant efforts in research and development in this sector. Polymers, one of the major constituents in almost every electronic waste, such as computers, printers, electronic equipment, entertainment devices, mobile phones, television sets etc., are if properly recycled can create a new business opportunity. This would not only create potential market for polymers to improve economy but also the priceless land used as dumping sites of electronic waste, can be utilized for other productive purposes.

Keywords: polymer recycling, electronic waste, hazardous materials, electronic components

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7416 First Principle study of Electronic Structure of Silicene Doped with Galium

Authors: Mauludi Ariesto Pamungkas, Wafa Maftuhin

Abstract:

Gallium with three outer electrons commonly are used as dopants of silicon to make it P type and N type semiconductor respectively. Silicene, one-atom-thick silicon layer is one of emerging two dimension materials after the success of graphene. The effects of Gallium doping on electronic structure of silicine are investigated by using first principle calculation based on Density Functional Theory (DFT) calculation and norm conserving pseudopotential method implemented in ABINIT code. Bandstructure of Pristine silicene is similar to that of graphene. Effect of Ga doping on bandstructure of silicene depend on the position of Ga adatom on silicene

Keywords: silicene, effects of Gallium doping, Density Functional Theory (DFT), graphene

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7415 Thiazolo [5,4-d] Thiazole Based Polymers and Investigation of Optical Properties for Electronic Applications

Authors: Zeynep Dikmen, Vural Bütün

Abstract:

Electron donor or acceptor capability to participate in electron conjugation is the requirement for an electroactive material. Conjugated molecules and polymers bearing heterocyclic units have potential as optically electroactive materials. Thiazolo thiazole based compounds have attention for last two decades, because they have attractive electronic and optical properties, these compounds are useful for electronic application areas such as dye sentisized solar cells (DSSCs), organic light emitting diodes (OLEDs) and field effect transistors (FETs). Thiazolo[5,4-d]thiazole is bicyclic aromatic structure contains N and S atoms which act as electron donor. A new electron accepting or donating group bound to thiazolo [5,4-d] thiazole fused ring can change the electronic, spectroscopic, stability and dyeing properties of the new material. Polyphenylene(thiazolo [5,4-d] thiazole) (p-PhTT) compound was synthesized via condensation reaction of terephthalaldehyde with dithiooxamide. The chemical structure was determined with solid state 13C NMR spectroscopy. Optical properties (i.e. absorbance and band gap) was determined via solid UV-vis spectroscopy. The insoluble polymer was quarternized with 4-vinylbenzyl chloride (VBC). Colorless VBC changed into a yellow liquid. AgNO3 complex were prepared and optical properties were investigated with UV-Vis, fluorescence spectroscopy and X-ray spectroscopy and cyclic voltammetry studies were examined in this research. This structure exhibits good absorbance and fluorescence in UV-vis region. Synthesis scheme of PyTT and preparation of metal complexes are given. PyTT has absorbance at ~360 nm and fluorescence at ~420 nm.

Keywords: thiazolo thiazole, quarternized polymers, polymeric ligands, Ag complexes

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7414 Theoretical Study of Structural and Electronic Properties of Matlockite CaFX (X = I and Br) Compounds

Authors: Meriem Harmel, Houari Khachai

Abstract:

The full potential linearized augmented plane wave (FP-LAPW)method within density functional theory is applied to study, for the first time, the structural and electronic properties of CaFI and to compare them with CaFCl and CaFBr, all compounds belonging to the tetragonal PbFCl structure group with space group P4/nmm. We used the generalized gradient approximation (GGA) based on exchange–correlation energy optimization to calculate the total energy and also the Engel– Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Ground state properties such as the lattice parameters, c/a ratio, bulk modulus, pressure derivative of the bulk modulus and cohesive energy are calculated, as well as the optimized internal parameters, by relaxing the atomic position in the force directions. The variations of the calculated interatomic distances and angles between different atomic bonds are discussed. CaFCl was found to have a direct band gap at whereas CaFBr and BaFI have indirect band gaps. From these computed bands, all three materials are found to be insulators having band gaps of 6.28, 5.46, and 4.50 eV, respectively. We also calculated the valence charge density and the total density of states at equilibrium volume for each compound. The results are in reasonable agreement with the available experimental data.

Keywords: DFT, matlockite, structural properties, electronic structure

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7413 First Principle Calculations of the Structural and Optoelectronic Properties of Cubic Perovskite CsSrF3

Authors: Meriem Harmel, Houari Khachai

Abstract:

We have investigated the structural, electronic and optical properties of a compound perovskite CsSrF3 using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for exchange-correlation potential calculation. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared whit experimental and theoretical data. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density, where the fundamental energy gap is direct under ambient conditions. The contribution of the different bands was analyzed from the total and partial density of states curves. The optical properties (namely: the real and the imaginary parts of the dielectric function ε(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 35.0 eV. This is the first quantitative theoretical prediction of the optical properties for the investigated compound and still awaits experimental confirmations.

Keywords: DFT, fluoroperovskite, electronic structure, optical properties

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7412 Machines Hacking Humans: Performances Practices in Electronic Music during the 21st Century

Authors: Zimasa Siyasanga Gysman

Abstract:

This paper assesses the history of electronic music and its performance to illustrate that machines and technology have largely influenced how humans perform electronic music. The history of electronic music mainly focuses on the composition and production of electronic music with little to no attention paid to its performance by the majority of scholars in this field. Therefore, establishing a history of performance involves investigating what compositions of electronic music called for in the production of electronic music performance. This investigation into seminal works in the history of electronic music, therefore, illustrates the aesthetics of electronic music performance and the aesthetics established in the very beginnings of electronic music performance demonstrate the aesthetics of electronic music which are still prevalent today. The key aesthetics are the repurposing of technology and the hybridisation of technology. Performers take familiar technology (technology that society has become accustomed to using in daily life), not necessarily related to music or performance and use it as an instrument in their performances, such as a rotary dial telephone. Likewise, since the beginnings of electronic music, producers have always experimented with the latest technologies available to them in their compositions and performances. The spirit of performers of electronic music, therefore, revolves around repurposing familiar technologies and using them in new ways, whilst similarly experimenting with new technologies in their performances. This process of hybridisation plays a key role in the production and performance of electronic music in the twentieth century. Through various interviews with performers of electronic music, it is shown that these aesthetics are driving performance practices in the twenty-first century.

Keywords: body, hybridisation, performance, sound

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7411 Describing the Fine Electronic Structure and Predicting Properties of Materials with ATOMIC MATTERS Computation System

Authors: Rafal Michalski, Jakub Zygadlo

Abstract:

We present the concept and scientific methods and algorithms of our computation system called ATOMIC MATTERS. This is the first presentation of the new computer package, that allows its user to describe physical properties of atomic localized electron systems subject to electromagnetic interactions. Our solution applies to situations where an unclosed electron 2p/3p/3d/4d/5d/4f/5f subshell interacts with an electrostatic potential of definable symmetry and external magnetic field. Our methods are based on Crystal Electric Field (CEF) approach, which takes into consideration the electrostatic ligands field as well as the magnetic Zeeman effect. The application allowed us to predict macroscopic properties of materials such as: Magnetic, spectral and calorimetric as a result of physical properties of their fine electronic structure. We emphasize the importance of symmetry of charge surroundings of atom/ion, spin-orbit interactions (spin-orbit coupling) and the use of complex number matrices in the definition of the Hamiltonian. Calculation methods, algorithms and convention recalculation tools collected in ATOMIC MATTERS were chosen to permit the prediction of magnetic and spectral properties of materials in isostructural series.

Keywords: atomic matters, crystal electric field (CEF) spin-orbit coupling, localized states, electron subshell, fine electronic structure

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7410 Study of the Energy Levels in the Structure of the Laser Diode GaInP

Authors: Abdelali Laid, Abid Hamza, Zeroukhi Houari, Sayah Naimi

Abstract:

This work relates to the study of the energy levels and the optimization of the Parameter intrinsic (a number of wells and their widths, width of barrier of potential, index of refraction etc.) and extrinsic (temperature, pressure) in the Structure laser diode containing the structure GaInP. The methods of calculation used; - method of the empirical pseudo potential to determine the electronic structures of bands, - graphic method for optimization. The found results are in concord with those of the experiment and the theory.

Keywords: semi-conductor, GaInP/AlGaInP, pseudopotential, energy, alliages

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7409 Full-Potential Investigation of the Electronic and Magnetic Properties of CdCoTe and CdMnTe Diluted Magnetic Semiconductors

Authors: A.Zitouni, S.Bentata, B.Bouadjemi, T.Lantri, W. Benstaali, Z.Aziz, S.Cherid

Abstract:

We investigate the structural, electronic and magnetic properties of the diluted magnetic semiconductors (DMSs) CdCoTe and CdMnTe in the zinc blende phase with 25% of Co and Mn. The calculations are performed by the recent ab initio full potential augmented plane waves (FP_L/APW) method within the spin polarized density-functional theory (DFT) and the generalized gradient approximation GGA. Structural properties are determined from the total energy calculations and we found that these compounds are stable in the ferromagnetic phase. We discuss the electronic structures, total and partial densities of states and total magnetic moments. The calculated densities of states presented in this study identify the half-metallic of CdCoTe and CdMnTe.

Keywords: electronic structure, half-metallic, magnetic moment, total and partial densities of states

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7408 Mechanical Study Printed Circuit Boards Bonding for Jefferson Laboratory Detector

Authors: F. Noto, F. De Persio, V. Bellini, G. Costa. F. Mammoliti, F. Meddi, C. Sutera, G. M. Urcioli

Abstract:

One plane X and one plane Y of silicon microstrip detectors will constitute the front part of the Super Bigbite Spectrometer that is under construction and that will be installed in the experimental Hall A of the Thomas Jefferson National Accelerator Facility (Jefferson Laboratory), located in Newport News, Virgina, USA. Each plane will be made up by two nearly identical, 300 μm thick, 10 cm x 10.3 cm wide silicon microstrip detectors with 50 um pitch, whose electronic signals will be transferred to the front-end electronic based on APV25 chips through C-shaped FR4 Printed Circuit Boards (PCB). A total of about 10000 strips are read-out. This paper treats the optimization of the detector support structure, the materials used through a finite element simulation. A very important aspect of the study will also cover the optimization of the bonding parameters between detector and electronics.

Keywords: FEM analysis, bonding, SBS tracker, mechanical structure

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7407 Recovery of Polymers from Electronic Waste - An Analysis

Authors: Anis A. Ansari, Syed Javed Arif

Abstract:

From the last two-three decades, all countries are continuously generating huge quantities of electronic waste in the form of obsolete computers, gadgets and other discarded electronic instruments mainly due to evolution of newer technologies as a result of constant efforts in research and development in this area. This is the primary reason why waste from the electronic industry is increasing exponentially day by day. Thermoset and thermoplastic polymers, which are the major constituents in every electronic waste, may create a new business opportunity if these are recovered and recycled properly. This may reduce our directly dependency on petroleum and petro-products for polymer materials and also create a potential market for recycled polymers to improve economy. The main theme of this paper is to evolve the potential of recovery and recycling of polymers from the waste being generated globally in the form of discarded electronic products.

Keywords: polymer recovery, electronic waste, petroleum, thermoplastics

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7406 A Framework for Organizational Architecture of Electronic City and Electronic Municipality

Authors: Ali Zeynali Azim, Mostfa Basiry, Samira Kafshi, Elnaz Behnoud

Abstract:

This study provides a framework for enterprise architecture in electronic city is electronic municipality. Nowadays, information technology as an emerging phenomenon has a special place in the world. Development of information and communication technology causes many changes in various fields, including emerging e-cities, municipalities and citizens. However, e-city and e-municipality need essential enterprise architecture. In order to develop enterprise architecture of e-city and e-municipality, enterprise architecture maturity method should be applied. Therefore, one of the most important needs of organizations is to choose important activities according to limitations. The studies show that there is a close relationship between IT, enterprise architecture, e-city and e-municipality. This study aimed to clarify the concept of IT, enterprise architecture, electronic city and e-municipality and how they are related to each other. Is the existence of each of IT, enterprise architecture, electronic and electronic municipal requires each other?

Keywords: enterprise architecture, e-city, e-municipality, e-government, e-citizen, service-oriented architecture

Procedia PDF Downloads 394