Structural, Electronic, Magnetic, Elastic, Thermoelectric, and Thermal Properties of Co2FeGa1−xSix Heusler Alloys: First-Principles Calculations

Raïâ, M. Y.; Masrour, R.; Hamedoun, M.; Kharbach, J.; Rezzouk, A.; Hourmatallah, A.; Benzakour, N.; Bouslykhane, K.

doi:10.1007/s10948-022-06473-5

Cited by 29 publications

(2 citation statements)

References 77 publications

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“…These results meet the born elastic stability criterion, indicating that these compounds are mechanically stable. Furthermore, for both compounds tested, the values of Cauchy pressure, which would be the disparity among C 11 , C 12, and C 44 [ 63 ], are positive [ 64 , 65 ]. This thing demonstrated that there is a metal nature in our structures.…”

Section: Resultsmentioning

confidence: 99%

Comprehensive first principles to investigate optoelectronic and transport phenomenon of lead-free double perovskites Ba2AsBO6 (B Nb, Ta) compounds

Manzoor,

Behera,

Sharma

et al. 2024

Heliyon

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Section: Resultsmentioning

confidence: 99%

Comprehensive first principles to investigate optoelectronic and transport phenomenon of lead-free double perovskites Ba2AsBO6 (B Nb, Ta) compounds

Manzoor,

Behera,

Sharma

et al. 2024

Heliyon

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“…These types of crystals are studied in films. To improve the half-metallic ferromagnetic behavior of Heusler alloys, we metal-dop alloys or films [14][15][16]. For example, film surface-based quaternary Heusler alloys Ni Co Mn In [17,18].…”

mentioning

confidence: 99%

A comparative study of physical and thermoelectrical characteristics of the new full‐Heusler alloys Ag₂TiGa and Ag₂VGa with ab initio calculations

Elkoua,

Masrour

2023

Int J of Quantum Chemistry

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This paper will focus on the comparative study of the structural, electronic, magnetic, optical, and thermoelectric properties of the two Heusler systems Ag2TiGa and Ag2VGa in the inverse L21 Hg2CuTi structure. Using the density functional theory‐based wien2k code, which implements the computational methods used in this study, namely GGA, GGA‐mBJ, GGA + U, and GGA + SOC (spin‐orbit coupling). The band structures show that all two structures studied are metallic. The spin density of states of Ag2VGa has evident spin splitting near the Fermi level, and the total magnetic moment of the Ag2VGa structure is 2.19 μB, which indicates that Ag2VGa is magnetic. The full‐Heusler Ag2VGa material can be used as spintronic materials due to their high spin polarization (about 50%). While Ag2TiGa has low polarization so it is bad electronically, but better thermoelectrically than Ag2VGa. So, the full‐Heusler Ag2TiGa material may also be considered as a potential candidate for thermoelectric applications at room temperature. Studies of the two new Heusler alloys may provide a theoretical reference for subsequent theoretical research and experimental synthesis of Ag‐based Heusler alloys.

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Thermodynamic, electronic, magnetic, thermoelectric, and optical properties of full Heuslers compounds Co2TiAl(Ga, In): A First principles study

et al. 2023

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Structural, Electronic, Magnetic, Elastic, Thermoelectric, and Thermal Properties of Co2FeGa1−xSix Heusler Alloys: First-Principles Calculations

Cited by 29 publications

References 77 publications

Comprehensive first principles to investigate optoelectronic and transport phenomenon of lead-free double perovskites Ba2AsBO6 (B Nb, Ta) compounds

Comprehensive first principles to investigate optoelectronic and transport phenomenon of lead-free double perovskites Ba2AsBO6 (B Nb, Ta) compounds

A comparative study of physical and thermoelectrical characteristics of the new full‐Heusler alloys Ag₂TiGa and Ag₂VGa with ab initio calculations

Thermodynamic, electronic, magnetic, thermoelectric, and optical properties of full Heuslers compounds Co2TiAl(Ga, In): A First principles study

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Structural, Electronic, Magnetic, Elastic, Thermoelectric, and Thermal Properties of Co2FeGa1−xSix Heusler Alloys: First-Principles Calculations

Cited by 29 publications

References 77 publications

Comprehensive first principles to investigate optoelectronic and transport phenomenon of lead-free double perovskites Ba2AsBO6 (B Nb, Ta) compounds

Comprehensive first principles to investigate optoelectronic and transport phenomenon of lead-free double perovskites Ba2AsBO6 (B Nb, Ta) compounds

A comparative study of physical and thermoelectrical characteristics of the new full‐Heusler alloys Ag2TiGa and Ag2VGa with ab initio calculations

Thermodynamic, electronic, magnetic, thermoelectric, and optical properties of full Heuslers compounds Co2TiAl(Ga, In): A First principles study

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A comparative study of physical and thermoelectrical characteristics of the new full‐Heusler alloys Ag₂TiGa and Ag₂VGa with ab initio calculations