Computational Study of Structural, Electronic, Elastic, Half-Metallic and Thermoelectric Properties of CoCrScZ (Z=Al, Si, Ge, and Ga) Quaternary Heusler Alloys

Berri, Saadi

doi:10.1007/s10948-020-05638-4

Cited by 40 publications

(5 citation statements)

References 45 publications

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“…The large positive E and G values indicate that these alloys are rigid. These findings are consistent with prior predictions for CoCrScAl, CoCrScSi, CoCrScGe, and CoCrScGa alloys [53]. The Pugh's ratio (B/G) values of CoCrRhSi and CoMnRhSi alloys are 3.17 and 2.60, which are more than the standard value (B/G > 1.75 [54]).…”

Section: Mechanical Propertiessupporting

confidence: 90%

Theoretical Investigations of the Structural, Dynamical, Electronic, Magnetic, and Thermoelectric Properties of CoMRhSi (M = Cr, Mn) Quaternary Heusler Alloys

Hzzazi,

Alqurashi,

Andharia

et al. 2023

Crystals

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The structural, dynamical, electrical, magnetic, and thermoelectric properties of CoMRhSi (M = Cr, Mn) quaternary Heusler alloys (QHAs) were investigated using density functional theory (DFT). The Y-type-II crystal structure was found to be the most stable configuration for these QHAs. Both CoCrRhSi and CoMnRhSi alloys possess a half-metallic behavior with a 100% spin-polarization as the majority spin channel is metallic. On the other hand, the minority spin channel is semiconducting with narrow indirect band gaps of 0.54 eV and 0.57 eV, respectively, along the Γ−X high symmetry line. In addition, both CoCrRhSi and CoMnRhSi alloys possess a ferromagnetic structure with total magnetic moments of 4 μB, and 5 μB, respectively, which are prominent for spintronics applications. The thermoelectric properties of the subject QHAs were calculated by using Boltzmann transport theory within the constant relaxation time approximation. The lattice thermal conductivities were also evaluated by Slack’s equation. The predicted values of the figure-of-merit (ZT) for CoCrRhSi and CoMnRhSi were found to be 0.84 and 2.04 at 800 K, respectively, making them ideal candidates for thermoelectric applications.

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Section: Mechanical Propertiessupporting

confidence: 90%

Theoretical Investigations of the Structural, Dynamical, Electronic, Magnetic, and Thermoelectric Properties of CoMRhSi (M = Cr, Mn) Quaternary Heusler Alloys

Hzzazi,

Alqurashi,

Andharia

et al. 2023

Crystals

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“…2 shows the maximum ZT achieved for bulk thermoelectric materials over the past six years as a function of temperature. 33–234…”

Section: Strategiesmentioning

confidence: 99%

Recent advances in designing thermoelectric materials

2022

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“…The researchers also suggested that these two Heusler compounds can be used as spin injectors in spintronic devices. Berri 29 also investigated structural, thermoelectric, and the elastic properties of half-metallic CoCrScZ (Z = Al, Si, Ge, and Ga) quaternary Heusler alloys. Berri 29 found that CoCrScAl, CoCrScGe, and CoCrScGa compounds can be used in spin injection applications.…”

Section: Introductionmentioning

confidence: 99%

Crystal structure, stability, and transport properties of Li2BeAl and Li2BeGa Heusler alloys: a DFT study

Mahmoudi,

Golzan,

Nemati-Kande

2024

Sci Rep

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In this study, the structural, elastic, electronic, and thermoelectric properties of full Li2BeAl and Li2BeGa Heusler alloys were explored using density functional and the Boltzmann transport theories. The GGA and HSE approximations have been used for the exchange–correlation potential. Results indicated that these two compounds are more energetically stable in the inverse Heusler structure. Additionally, both Li2BeAl and Li2BeGa Heusler alloys were found to be mechanically stable due to the positive values of the elastic constants. Also, the high values of the Young's modulus indicate that these compounds are stiff and exhibit a semi-metallic nature. The band gaps were determined to be 0.13 eV and − 0.22 eV for Li2BeAl and Li2BeGa alloys, respectively, using the GGA approximation. By employing the HSE hybrid functional, however, the band gap for Li2BeAl increased to 0.26 eV, and for Li2BeGa, it decreased to − 0.16 eV. Regarding thermoelectric properties, Seebeck coefficient, electrical conductivity, electronic and lattice thermal conductivities, power factor, and the figure of merit have been calculated for both Li2BeAl and Li2BeGa Heusler alloys at different temperatures. Seebeck coefficient in both alloys decreases with increasing the temperature and has the highest value at 300 K. Thermal conductivity and electrical conductivity increase with increasing the temperature, which confirms the intermetallic behavior of the Heusler alloys. The results obtained for both alloys show that n-type doping has better thermoelectric properties than p-type doping. The maximum value of the figure of merit (ZT) was obtained for n-type doping, which was 1.43 at 660 K for Li2BeAl and 0.39 at 1000 K for Li2BeGa alloy. The high values of ZT especially for electron-dopped Li2BeAl suggest the great potential of this material for use in thermoelectric devices. This study suggests that the proposed materials have potential applications in spintronic devices and thermoelectric materials due to their intermetallic character and effective thermoelectric coefficients.

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Computational Study of Structural, Electronic, Elastic, Half-Metallic and Thermoelectric Properties of CoCrScZ (Z=Al, Si, Ge, and Ga) Quaternary Heusler Alloys

Cited by 40 publications

References 45 publications

Theoretical Investigations of the Structural, Dynamical, Electronic, Magnetic, and Thermoelectric Properties of CoMRhSi (M = Cr, Mn) Quaternary Heusler Alloys

Theoretical Investigations of the Structural, Dynamical, Electronic, Magnetic, and Thermoelectric Properties of CoMRhSi (M = Cr, Mn) Quaternary Heusler Alloys

Recent advances in designing thermoelectric materials

Crystal structure, stability, and transport properties of Li2BeAl and Li2BeGa Heusler alloys: a DFT study

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