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

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Title: Investigation of structural, elastic, electronic, magnetic and optical properties for the full Heusler alloy: Co2FeGa.
Authors: Ramdane, O.1 (AUTHOR), Labidi, M.1,2 (AUTHOR) m.labidi@ensti-annaba.dz, Mender, S.1 (AUTHOR), Labidi, S.1 (AUTHOR), Masrour, R.1,3 (AUTHOR) rachidmasrour@hotmail.com
Source: Journal of Molecular Structure. Apr2025, Vol. 1326, pN.PAG-N.PAG. 1p.
Subjects: Heusler alloys, Electronic band structure, Elastic constants, Lattice constants, Elasticity
Abstract: • Structural, electronic, magnetic, and elastic properties of Co 2 FeGa explored. • FP-LAPW method used within DFT to analyze Co2FeGa Heusler alloy properties. • WC-GGA approach calculates stable states, lattice parameter, and enthalpy. • mBJ-GGA method evaluates electronic band structure and density of states. • Magnetic moments calculated using GGA+ U , mBJ-GGA, and WC-GGA approximations. 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 Co 2 FeGa 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 (Å) to the enthalpy ∆H f 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 (M tot) and partial (M co , M Fe and M Ga) moments. Our calculations and results are in good agreement with previous works. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
Description
Abstract:• Structural, electronic, magnetic, and elastic properties of Co 2 FeGa explored. • FP-LAPW method used within DFT to analyze Co2FeGa Heusler alloy properties. • WC-GGA approach calculates stable states, lattice parameter, and enthalpy. • mBJ-GGA method evaluates electronic band structure and density of states. • Magnetic moments calculated using GGA+ U , mBJ-GGA, and WC-GGA approximations. 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 Co 2 FeGa 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 (Å) to the enthalpy ∆H f 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 (M tot) and partial (M co , M Fe and M Ga) moments. Our calculations and results are in good agreement with previous works. [ABSTRACT FROM AUTHOR]
ISSN:00222860
DOI:10.1016/j.molstruc.2024.141028