Diluted effect on the structural, magnetic, electronic, thermodynamic, optical and thermoelectric properties of the Heusler alloys Co2Fe1−xTixGa: GGA and GGA + U approaches

被引:0
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作者
M. Y. Raïâ
R. Masrour
M. Hamedoun
J. Kharbach
A. Rezzouk
A. Hourmatallah
N. Benzakour
K. Bouslykhane
机构
[1] Sidi Mohamed Ben Abdellah University,Laboratory of Solid Physics, Faculty of Sciences
[2] Ecole Normale Supérieure,Equipe de Physique du Solide, Laboratoire LIPI
来源
Optical and Quantum Electronics | 2023年 / 55卷
关键词
Heusler alloys; FP-LAPW; Half-metallic; GGA + U; Magnetic properties;
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摘要
The structural, magnetic, electronic, thermodynamic, optical and thermoelectric properties of the Heusler Co2Fe1−xTixGa are investigated using the full potential linearized augmented plane-wave method within density functional theory. For exchange correlation potential, we have used GGA and GGA + U approximations. Our investigation on the influence of transition metals elements doping on lattice constant, bulk modulus and band gap for quaternary alloys shows a linear dependence on alloy composition with a small deviation. The calculated lattice parameter showed in good agreement with the experimental data, the spin magnetic moments is found to be in good agreement with Slater-Pauling rule and in their equilibrium L21 structure, all concentrations are half-metallic using GGA + U scheme. Moreover, the thermodynamic effects have been investigated such as the pressure and temperature effects on the structural parameters. The optical parameters as well as the thermoelectric properties of the Co2Fe1−xTixGa in the temperature range of 300–900 K have been studied.
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