Investigation of structural, elastic, electronic, magnetic and optical properties for the full Heusler alloy: Co2FeGa

被引:0
|
作者
Ramdane, O. [1 ]
Labidi, M. [1 ,2 ]
Mender, S. [1 ]
Labidi, S. [1 ]
Masrour, R. [3 ]
机构
[1] Badji Mokhtar Univ, Fac Sci, Dept Phys, LNCTS Lab, BP 12, Annaba 23000, Algeria
[2] Natl Higher Sch Technol & Engn Annaba, Annaba, Algeria
[3] Sidi Mohamed Ben Abdellah Univ, Fac Sci Dhar El Mahraz, Lab Solid Phys, BP 1796, Fes, Morocco
关键词
Heusler alloys; Wien2k; Ab-initio; Electronic properties;
D O I
10.1016/j.molstruc.2024.141028
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
By using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). The physical properties such: structural, electronic, magnetic, optical and elastic properties for the full Heusler alloy Co2FeGa are investigated and discussed. The exchange-correlation potential was treated using two of approximations where the WC-GGA is used to calculate the stable state of the material for both Fm-3m and F43-m space groups from the FM, NM, and the AFM states by calculating all of their structural parameters from the lattice parameter a (& Aring;) to the enthalpy Delta Hf and to calculate also the elastic constants. The mBJ-GGA approximation used to calculate the electronic BS and the DOS. In last both of those approximations in addition to the GGA+U approximation are used to calculate the magnetic total (Mtot) and partial (Mco, MFe and MGa) moments. Our calculations and results are in good agreement with previous works.
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页数:10
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