New p-type sp-based half-Heusler compounds LiBaX(X = Si, Ge) for spintronics and thermoelectricity via ab-initio calculations

Bentata, R.; Cherid, S.; Terkhi, S.; Bouadjemi, B.; Chenine, D.; Houari, M.; Matougui, M.; Bentata, S.; Aziz, Z.

doi:10.1007/s10825-021-01702-x

Cited by 9 publications

(3 citation statements)

References 51 publications

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“…( 9), the M tot obtained is equal to 1 µB for CsCaZ (Z = Ge, Sn and Pb), which is in good agreement with the calculated results of Table IV. Moreover, the calculated M tot is in perfect accordance with available theoretical work performed on cubic ternary half-Heusler compounds LiBaX (X = Si, Ge), and GeNaZ (Z = Ca, Sr, and Ba) ternary half-Heusler alloys where their M tot is equal to 1µB [54,55]. It's also seen from Table IV that the total magnetic moment is mainly relative to the main group element (Ge / Sn /Pb) and to the interstitial region.…”

Section: Magnetic Propertiessupporting

confidence: 84%

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

et al. 2022

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Density functional theory (DFT) was applied to investigate the structural, electronic, elastic, magnetic, thermodynamic and half-metallic properties of the newly d0 Heusler alloys (HAs) CsCaZ (Z= Ge, Sn and Pb). Spin-polarised calculations show that the compounds studied are half-metallic with a magnetic moment of 1.00 μB at the equilibrium lattice parameter, which obeys the well-known Slater–Pauling rule Mtot = 8 – Zt. The half-metallic behavior of the compounds CsCaGe, CsCaSn and CsCaPb is predicted with respect to the equilibrium lattice constants for CsCaGe, CsCaSn and CsCaPb with a narrow band gap in the majority spin channel. Furthermore, the elastic constants (Cij) showed that these materials are ductile and anisotropic. In addition, the negative values of the calculated formation energy and cohesion energy indicate that CsCaZ (Z= Ge, Sn and Pb) are likely to be experimentally synthesized. Non-equilibrium Gibbs function is employed to calculate the thermodynamic properties through the quasi-harmonic Debye model in which the bulk modulus, heat capacity, Debye temperature, thermal expansion coefficient, and entropy are investigated at 0-20 Gpa pressure and 0-1200 K temperature ranges. The significant half-metallic behavior makes the CsCaZ (Z= Ge, Sn and Pb) compounds strong candidates for spintronic applications.

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Section: Magnetic Propertiessupporting

confidence: 84%

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

et al. 2022

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“…Discovery of Heusler alloys [1], has much interests that are paid due to very interesting properties and suitability for all kinds of potential applications [2] i.e. they have a conductive nature for the first one spin channel and semiconducting for the second spin channel leading to a possible use in the fields of spintronics [3,4], optoelectronics [5] and by existence of various intrinsic phenomena of magnetism to be utilized in magnetoelectronic devices like magnetic sensors and tunneling magneto-resistance (TMR), other hand, Heusler alloys have aroused a great interest as attractive candidate for future efficient thermoelectric (TE) materials [6][7][8] which will have an essential role in the realization of environment friendly technologies due to conversion of heat lost in electrical energy and reduced greenhouse gas emissions. The TE materials can be utilized into refrigeration devices for cooling applications as well as power generation devices.…”

Section: Introductionmentioning

confidence: 99%

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

Bouadi¹,

Lantri²,

Mesbah³

et al. 2022

Phys. Scr.

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The Full Potential-Linearized Augmented Plane Wave (FP-LAPW) is employed into density functional theory (DFT) within WIEN2k package to explore and investigate the thermoelectric, mechanical, electronic and structural properties of full-Heusler alloys Li2BeX (X = Si, Ge and Sn) were explored. The exchange and correlation potential are treated by different approximations: the generalized gradient approximation with Perdew–Burke–Ernzerhof scheme (GGA-PBE) and Tran–Blaha modified Becke–Johnson (mBJ-GGA). The results achieved for the electronic properties show that these compounds are semiconductor in nature with an indirect band gap, of values: 0.60 eV, 0.55 eV and 0.24 eV for Li2BeSi, Li2BeGe and Li2BeSn, respectively. In addition, these materials are mechanically stable owing to the fact that the conditions required for this mechanical stability satisfy Born’s criteria, and are of a brittle nature due to the calculated values of the ratios (B/G), on the other hand, these compounds are dynamically stable due to the non-presence of negative frequencies following the detailed study of phonons. These compounds are characterized by a high figure of merit (ZT) (close to unity) and high Seebeck coefficient (S), making them promising candidates for thermoelectric applications.

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“…The study carried out in this article concerns the determination of the structural, electrical, magnetic and thermoelectric properties of the double perovskite material Ba 2 GdReO 6 using the full potential linearized augmented plane wave (FP-LAPW) method with different approximations such as the generalized gradient approximation (GGA), GGA+U and GGA plus modified Becke-Johnson (GGA+mBJ) methods [32]. For the determination of thermoelectric properties, we have used a semiclassical Boltzmann transport theory and rigid band theory as implemented in BoltzTrap code [33], within the Wien2k program in order to evaluate series thermoelectric parameters such as Seebeck coefficient S, electrical conductivity, thermal conductivity and figure of merit ZT for this compound, which could indicate a suitable use of these double perovskite materials in spintronic and thermoelectric applications [34][35][36][37]. This paper can be divided in four sections: the calculation method is given in Sec.…”

Section: Introductionmentioning

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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New p-type sp-based half-Heusler compounds LiBaX(X = Si, Ge) for spintronics and thermoelectricity via ab-initio calculations

Cited by 9 publications

References 51 publications

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

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

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

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New p-type sp-based half-Heusler compounds LiBaX(X = Si, Ge) for spintronics and thermoelectricity via ab-initio calculations

Cited by 9 publications

References 51 publications

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

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

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

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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