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- 저자 : S. Bin-Omran (검색결과 3 건)
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S. Amari,F. Dahmane,S. Bin Omran,B. Doumi,I. E. Yahiaoui,A. Tadjer,R. Khenata 한국물리학회 2016 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.69 No.9
In this study, the structural, magnetic and electronic properties of the Co2FeGe1−xSix (x = 0, 0.5, 1) Heusler compounds have been calculated using the full-potential linearized augmented plane-wave method based on the spin density functional theory within the generalized gradient approximation of Perdew-Burke-Ernzerhof. In order to take into account the correlation effects, we have also performed GGA + U calculations, where the Hubbard on-site Coulomb interaction correction U is calculated by using the constraint local density approximation for the Co and the Mn atoms. The Cu2MnAl-type structure is found to be energetically more favorable than the Hg2CuTitype structure for both the Co2FeSi and the Co2FeGe compounds. The calculated atomic resolved densities of states of Co2FeSi and Co2FeGe indicate nearly half-metallic behaviors with small spindown electronic densities of states at the Fermi level. This behavior is corrected by including the Hubbard Coulomb energy U term. The Coulomb exchange correlation U confirms the halfmetallic property in both the Co2FeSi and the Co2FeGe compounds. We also discuss the electronic structures, the total and the partial densities of states, and the local magnetic moments. The Co2FeGe0.5Si0.5 compound shows a nearly half-metallic behavior with a small spin-down electronic density of states at the Fermi level in both the GGA and GGA+U approximations.
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Fahad Ali Shah,Saleem Ayaz Khan,Suneela Arif,Sikander Azam,R. Khenata,S. Bin Omran 한국물리학회 2015 Current Applied Physics Vol.15 No.5
The state-of-the-art all-electron FLPAW method and the BoltzTrap software package based on semiclassical theory were adopted to explore the electronic structure and the optical and thermoelectric properties of Ga1-xInxN. Ga1-xInxN is predicted to be a direct band gap material for all values of x. Moreover, the band gap varies between 2.99 eV and 1.95 eV as x changes. Optical parameters such as the dielectric constant, absorption coefficient, reflectivity and refractive index are calculated and discussed in detail. The doping of In plays an important role in the modulation of the optical constants. The static dielectric constant ε (0) of Ga1-xInxN was calculated as 3.95, 3.99, 3.99 and 4.03 at x = 0.00, 0.25, 0.50 and 0.75, respectively. The static refractive index is 2.0 for pure Ga1-xInxN at x = 0.00. The thermal properties varied greatly as x fluctuated. The ternary alloy has large values for the Seebeck coefficient and figure of merit at high temperatures and is thus suitable for thermoelectric applications. Pure Ga1-xInxN at x = 0 exhibited ZT = 0.80 at room temperature, and at higher temperatures, the thermal conductivity decreased with increased In doping.
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N. Arlkan,A.Iyigör,A. Candan,M. Özduran,A. Karakoç,S . U ur4,G. Ugur4,A. Bouhemadou,S. Bin-Omran,N. Guechi 대한금속·재료학회 2014 METALS AND MATERIALS International Vol.20 No.4
Pseudopotential plane-wave method based on density functional theory within the generalized gradientapproximation for the exchange-correlation potential has been applied to study the structural, electronic, elasticand vibrational properties of the binary intermetallic Pd3V and Pt3V in the L12 phase. The optimized latticeconstant, bulk modulus and its pressure derivative, independent single-crystal elastic constants and elasticwave velocities in three different directions are evaluated and compared with the available experimental andtheoretical data. The polycrystalline elastic parameters, hardness coefficient, elastic anisotropy, Debye temperatureare estimated. The electronic band structure, electronic total and partial densities of states, and totalmagnetic moment of the Pd3V and Pt3V alloys are computed and analyzed in comparison with the existingtheoretical and experimental findings. Phonon-dispersion curves and their corresponding total and projecteddensities of states were obtained for the first time using a linear-response in the framework of the densityfunctional perturbation theory.
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