Structural, electronic, magnetic, optical and thermoelectric properties of Co2Fe1−xTixAl alloys: GGA and GGA+U approaches

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

doi:10.1557/s43578-022-00589-z

Cited by 12 publications

(2 citation statements)

References 79 publications

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“…This approach is described by U U J eff =where U is coulomb repulsion and J is the Hund exchange parameter. The values of U for Co and Ti are 3.2, and 0.72 eV, respectively, while J is fixed to 0.1 eV for both elements [38,39]. The calculations of Heisenberg exchange interaction parameters are carried out using a technique proposed by Liechtenstein as implemented in the SPRKKR (spin-polarized relativistic Korringa-Kohn-Rostoker) code.…”

Section: Calculations Detailsmentioning

confidence: 99%

Exploring the thermomagnetic behavior of Co₂TiZ (Z=Al, Si, Ga, Ge, and Sn) alloys: a computational study

Aladerah,

Alrousan,

Gharaibeh

et al. 2024

Mater. Res. Express

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A comprehensive computational exploration of the structural and thermomagnetic properties of Co2TiZ (Z=Al, Si, Ga, Ge, and Sn) Heusler alloys are conductedutilizing both density functional theory (DFT) and Monte Carlo simulations (MC). Our calculations revealed that the XA prototype consistently exhibited larger lattice parameters than the L21 structure. Furthermore, the investigation of exchange parameters uncovered distinct differences between the L21 and XA prototypes. The L21 structures consistently exhibited stronger Co-Co interactions, while the XA prototypes showcased more pronounced Co-Ti interactions. The calculated Curie temperatures (Tc) varied between the L21 and XA prototypes, highlighting the significance of atomic arrangement. The calculated critical temperature Tc of Co2TiAl exhibited variation depending on the structural prototype, and it is determined to be equal to 131K for the L21 prototype, while in the XA structure, it increases significantly to 248K. The higher Tc indicates improved thermal stability, expanding the material's operational range and making it suitable for applications that require magnetic functionality at higher temperatures.

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Section: Calculations Detailsmentioning

confidence: 99%

Exploring the thermomagnetic behavior of Co₂TiZ (Z=Al, Si, Ga, Ge, and Sn) alloys: a computational study

Aladerah,

Alrousan,

Gharaibeh

et al. 2024

Mater. Res. Express

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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].…”

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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, optical and thermoelectric properties of Co2Fe1−xTixAl alloys: GGA and GGA+U approaches

Cited by 12 publications

References 79 publications

Exploring the thermomagnetic behavior of Co₂TiZ (Z=Al, Si, Ga, Ge, and Sn) alloys: a computational study

Exploring the thermomagnetic behavior of Co₂TiZ (Z=Al, Si, Ga, Ge, and Sn) alloys: a computational study

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, optical and thermoelectric properties of Co2Fe1−xTixAl alloys: GGA and GGA+U approaches

Cited by 12 publications

References 79 publications

Exploring the thermomagnetic behavior of Co2TiZ (Z=Al, Si, Ga, Ge, and Sn) alloys: a computational study

Exploring the thermomagnetic behavior of Co2TiZ (Z=Al, Si, Ga, Ge, and Sn) alloys: a computational study

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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Product

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Exploring the thermomagnetic behavior of Co₂TiZ (Z=Al, Si, Ga, Ge, and Sn) alloys: a computational study

Exploring the thermomagnetic behavior of Co₂TiZ (Z=Al, Si, Ga, Ge, and Sn) alloys: a computational study

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