A new semiconducting full Heusler Li<sub>2</sub>BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

Bouadi, Abed; Lantri, T.; Mesbah, S.; Houari, M.; Ameri, I.; Blaha, L.F.; Ameri, M.; Al‐Douri, Y.; El‐Rehim, A. F. Abd

doi:10.1088/1402-4896/ac925f

Cited by 11 publications

(3 citation statements)

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“…The results shown in Fig. 12 exhibit that κ l decreases with increasing the temperature due to the phenomenon of phonon scattering and reaches its lowest value at temperatures above 800 K, which is in good agreement with the results obtained for Li 2 BeSi, Li 2 BeGe, Li 2 BeSn alloys 50 . Also, Li 2 BeGa alloy has higher thermal conductivity than Li 2 BeAl.…”

Section: Resultssupporting

confidence: 87%

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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Section: Resultssupporting

confidence: 87%

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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“…As thermoelectric parameter calculations are sensitive to dense sampling of k points, a high density of 150000 k-points is used to calculate the thermoelectric properties, the latter are determined using the BoltzTrap code [33,44] implemented in the Wien2k package and the relaxation time is taken as 0.8 • 10 −15 s as suggested in the BoltzTraP user manual.…”

Section: Computational Detailsmentioning

confidence: 99%

Hubbard's parameter influence on Ba2GdReO6 properties, a promising ferromagnetic double Pérovskite oxide for thermoelectric applications

Bouchentouf Idriss,

Bouadjemi,

Matougui

et al. 2023

Rev. Mex. Fís.

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In this paper, an exhaustive investigation was carried out on the compound double Perovskite Ba2GdReO6 including its structural, electronic, magnetic and thermoelectric properties. This study is based on the density functional theory (DFT) and more explicitly on the full potential linearized augmented plane wave (FP-LAPW), in the context of different approximations as exchange and correlation potential such as: The generalized gradient approximation (GGA) and its corollary the Becke – Johnson approach modified by Trans-Blaha (TB - mBJ) for a better approximation of the gap, and the GGA + U approach (where U is the Hubbard correction term). After an analysis of the results obtained, it turns out that the double perovskite material Ba2GdReO6 is a ferromagnetic material and has a half-metallic character, moreover, this compound has an integral magnetic moment of 9µB, which is in accordance with the rule of Slater-Pauling. From the study of the thermoelectric properties consisting in plotting curves of different parameters such as: the Seebeck coefficient (S), electrical conductivity per relaxation time (σ/τ), the electronic thermal conductivity per relaxation time ( /τ) and the merit factor (ZT) as a function of temperature, based on the GGA+U approximation, which is most suitable for the study of this compound, it emerges that the double pérovskite Ba2GdReO6 presents thermoelectric performances in medium to high temperature ranges, in view of the high values of the Seebeck coefficient and those of the electrical conductivity as well as a value close to unity for the merit factor, therefore, this compound can be used for thermoelectric applications in this range of temperatures (medium to high).

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“…Furthermore, the determination of equilibrium structures is a fundamental step in any calculation. The compressibility modulus B, equilibrium volume V 0 (and hence the lattice constant a), and the rst derivative of the compressibility modulus B' are important parameters in understanding the stability and mechanical response of materials [27]. The calculation of the total energy as a function of volume by varying the lattice parameter allows us to access the aforementioned static equilibrium properties.…”

Section: Introductionmentioning

confidence: 99%

Exploring the Physical and Optoelectronic Properties of Co 2 ZrZ Compounds: Insights from Computational Analysis and Thermoelectric Characterization

Houari,

Mesbah,

Lantri

et al. 2024

Preprint

Self Cite

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The current study examines the physical properties of Co2ZrZ compounds (Z= Pb, Bi and As) using the Wien2k calculation code. The Anisimov and Gunnarsson approach is used to calculate the Hubbard parameters for Cobalt (Co) and Zirconium (Zr). The results indicate that Co2ZrBi and Co2ZrAs have metallic characteristic, however Co2ZrPb displays semi-metallic behaviour. The energy gap calculations provide values of 0.328 eV (GGA) and 1.102 eV (mBJ-GGA) in the G-X-direction. The valence bands of Co2ZrBi and Co2ZrAs are primarily influenced by the Co-D-eg and Co-D-t2g states in both spin channels. Infrared transitions with energy levels below 0.56 eV indicate a decrease in the ability of electrons to move, which is compensated by an increase in ultraviolet absorption. The Co2ZrZ compounds have potential for space solar energy applications as they possess the ability to absorb UV light and improve conductivity. The effective ultraviolet (UV) absorption of Co2ZrPb has the potential to be advantageous for satellites and space missions. Within the high-energy range, the refractive index decreases to a value below one, which signifies "Super-luminescence". Additionally, plasmatic oscillations have a further impact on optics. The thermoelectric investigation of Co2ZrPb using BoltzTraP code reveals a predominance of P-type charge carriers, suggesting a high level of electrical conductivity and a low resistance. The ZT values of Co2ZrPb oscillate between 0.99 (at 50 K) and 0.84 (at 1500 K), which are close to unity, this indicates that Co2ZrPb is appropriate for thermoelectric applications.

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A new semiconducting full Heusler Li₂BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

Cited by 11 publications

References 50 publications

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

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

Hubbard's parameter influence on Ba2GdReO6 properties, a promising ferromagnetic double Pérovskite oxide for thermoelectric applications

Exploring the Physical and Optoelectronic Properties of Co 2 ZrZ Compounds: Insights from Computational Analysis and Thermoelectric Characterization

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A new semiconducting full Heusler Li2BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

Cited by 11 publications

References 50 publications

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

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

Hubbard's parameter influence on Ba2GdReO6 properties, a promising ferromagnetic double Pérovskite oxide for thermoelectric applications

Exploring the Physical and Optoelectronic Properties of Co 2 ZrZ Compounds: Insights from Computational Analysis and Thermoelectric Characterization

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Product

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A new semiconducting full Heusler Li₂BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations