A potential full Heusler thermoelectric material CO2ZrZ (Z=Al, Si, Ga and Sn) in low temperature: An Ab-initio investigation

Remil, G.; Zitouni, A.; Bouadjemi, B.; Houari, M.; Abbad, A.; Benstaali, W.; Cherid, S.; Matougui, M.; Lantri, T.; Bentata, S.

doi:10.1016/j.ssc.2021.114422

Cited by 19 publications

(9 citation statements)

References 50 publications

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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%

“…Different optical, thermoelectric, structural, elastic and electronic studies [5][6][7] have been researched in the last few years for many full-Heusler alloys utilizing WIEN2k including method of Full Potential-Linearized Augmented Plane Wave (FP-LAPW) via more than one approximation like generalized gradient approximation with Perdew-Burke-Ernzerhof scheme (GGA-PBE), Tran-Blaha modified Becke-Johnson (mBJ-GGA), local density approximation (LDA) to explore the semiconductor behaviour, formation and cohesive energies, absorption coefficient, magnetic moments, spin polarization, elastic constants, thermoelectric properties, in addition to test the effect of pressure and temperature on Debye temperature, volume, entropy and heat capacity.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Introductionmentioning

confidence: 99%

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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“…where V, M av , κ B , and h are the primitive cell volume, average atomic mass, Boltzmann constant, and reduced Planck constant, respectively. Further, by using the Boltzmann transport theory [84][85][86][87], the expression of conductivity σ as a function of temperature can be given by the following formula:…”

Section: Thermal Conductivitymentioning

confidence: 99%

The Influence of Substitutional Defects of Transition Metal Elements on the Stability and Thermal Properties of Al at Finite Temperatures: A First-Principles Study

Ye,

Lin,

Ruan

et al. 2023

Crystals

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Based on first-principles calculations, the effects of substitutional defects of the 3d–5d transition metal elements TMAl on the stability and thermal conductivity of the aluminum matrix were investigated. The results show that with an increase in the atomic number of TM, the defect-forming energy Ef of TMAl exhibits a periodic change feature, which depends on the valence electron configuration of the TM elements. The thermodynamic property parameters calculated with the Debye theory show that the addition of TM atoms does not change the stability of an Al system and can effectively reduce the thermal expansion coefficient of the material. But the equilibrium lattice constant a0 of Al-TMAl supercells changes very little. As the temperature increases, the relaxation time τ decreases, and both the electronic thermal conductivity κe and the total thermal conductivity κ decrease at the temperature range of 100–200 K, followed by a small increase or decrease. Because the lattice thermal conductivity κl is very small in the whole temperature range, the changes in electronic thermal conductivity and total thermal conductivity are basically the same. Moreover, when 1 at.% TM was added at both 300 K and 600 K, it was found that the influence of TM solute atoms on the thermal conductivity κ of Al was much greater than that of the second-phase particles. For solid solution atoms, Pd and Pt atoms have the greatest influence on the thermal conductivity of pure Al. This work is helpful for designing high-performance, heat-resistant Al-based alloys.

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“…Heusler compounds are one of the largest families of ternary inter-metallic compounds have been intensively studied due to their simple crystalline structure, owning to several industrial applications. Also, the presence of the unique electronic structure exhibiting half-metallicity, and a wide variety of properties such as magneto-calories, thermoelectric (TE), and magnetic shape memory effects, promising for the spintronic [2][3][4][5][6][7]. Through the surveyed literature, it was found that Heusler alloys (HA) were broadly divided into four components namely; direct full-HA that crystallizes in L2 1 structure, consisting of four inter-penetrating face centered cubic (FCC) lattices with space group-225 (Fm-3m), inverse full-HA crystallizes in C1 b type structure with space group-216 (F-43m), half-HA that belongs to C1 b type structure, consisting of three in-equivalent atoms forming inter-penetrating FCC sub-lattices, and Quaternary-HA (QHA) that fits in C1 b structure with four in-equivalent atoms [3,8,9].…”

Section: Introductionmentioning

confidence: 99%

First-principles investigation of the electronics, optical, mechanical, thermodynamics and thermoelectric properties of Na based Quaternary Heusler alloys (QHAs) NaHfXGe (X = Co, Rh, Ir)

Zosiamliana,

Kima,

Mawia

et al. 2023

J. Phys.: Condens. Matter

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In this study, we explored the electronic and thermoelectric properties of the Na-based Quaternary Heusler Alloys (QHAs) NaHfXGe (X=Co, Rh, Ir) using DFT. We performed the spin-polarized DFT calculations at the GGA level and conﬁrmed the ground state non-magnetic conﬁguration of NaHfXGe. The mechanical and thermodynamical stabilities are analyzed and discussed to validate the stability by calculating the elastic constant and phonon dispersion curve. A thorough investigation on the electronic properties are carried out by performing the GGA, GGA+U, and GGA+SOC formalism where we report the semi-conducting characteristic of NaHfCoGe and NaHfRhGe QHAs. However, NaHfIrGe is predicted to be a non-magnetic metal. From the calculated optical properties we found that the most active optical absorption occurs within the Vis-UV region with α>105 cm-1, therefore the studied QHAs are proposed to be a promising optoelectronic materials. The results of the thermodynamic properties have shown that NaHfXGe follows Debye’s low-temperature speciﬁc heat law and the classical thermodynamics of the Dulong-Petit law at high temperatures. The calculated thermoelectric eﬃciency using GGA+SOC formalism at T=1200 K are ZT 1.22 and 0.57 for NaHfCoGe and NaHfRhGe, suggesting that these materials are potential thermoelectric materials to operate at high temperature.

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A potential full Heusler thermoelectric material CO2ZrZ (Z=Al, Si, Ga and Sn) in low temperature: An Ab-initio investigation

Cited by 19 publications

References 50 publications

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

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

The Influence of Substitutional Defects of Transition Metal Elements on the Stability and Thermal Properties of Al at Finite Temperatures: A First-Principles Study

First-principles investigation of the electronics, optical, mechanical, thermodynamics and thermoelectric properties of Na based Quaternary Heusler alloys (QHAs) NaHfXGe (X = Co, Rh, Ir)

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A potential full Heusler thermoelectric material CO2ZrZ (Z=Al, Si, Ga and Sn) in low temperature: An Ab-initio investigation

Cited by 19 publications

References 50 publications

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

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

The Influence of Substitutional Defects of Transition Metal Elements on the Stability and Thermal Properties of Al at Finite Temperatures: A First-Principles Study

First-principles investigation of the electronics, optical, mechanical, thermodynamics and thermoelectric properties of Na based Quaternary Heusler alloys (QHAs) NaHfXGe (X = Co, Rh, Ir)

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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

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