Thermoelectric Transport Parameters of p‐Type RuVAs and RuNbAs Heusler Alloys

Cherifi, Fatiha; Mostefa, Z.; Boukra, A.; Meghoufel, Z. F.; Bouattou, Miloud; Allah, F. Kadi; Terki, F.

doi:10.1002/pssb.202000271

Cited by 9 publications

(3 citation statements)

References 40 publications

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“…NbRuAs is the only system among the As-bearing hH alloys, which was investigated in terms of the potential TE application. Cherifi et al [43] predicted ZT of 0.30 at room temperature and 0.62 at 1000 K for this compound in the p-type regime. The relatively high PF in NbRuAs is also reflected in the results presented here.…”

Section: Resultsmentioning

confidence: 77%

Machine Learning-Based Predictions of Power Factor for Half-Heusler Phases

Bilińska,

Winiarski

2024

Crystals

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A support vector regression model for predictions of the thermoelectric power factor of half-Heusler phases was implemented based on elemental features of ions. The training subset was composed of 53 hH phases with 18 valence electrons. The target values were calculated within the density functional theory and Boltzmann equation. The best predictors out of over 2000 combinations regarded for the p-type power factor at room temperature are: electronegativity, the first ionization energy, and the valence electron count of constituent ions. The final results of support vector regression for 70 hH phases are compared with data available in the literature, revealing good ability to determine favorable thermoelectric materials, i.e., VRhGe, TaRhGe, VRuSb, NbRuAs, NbRuBi, LuNiAs, LuNiBi, TaFeBi, YNiAs, YNiBi, TaRuSb and NbFeSb. The results and discussion presented in this work should encourage further fusion of ab initio investigations and machine learning support, in which the elemental features of ions may be a sufficient input for reasonable predictions of intermetallics with promising thermoelectric performance.

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Section: Resultsmentioning

confidence: 77%

Machine Learning-Based Predictions of Power Factor for Half-Heusler Phases

Bilińska,

Winiarski

2024

Crystals

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“…Where  is the reduced Planck constant, C ii is the elastic constant, E d is the deformation potential and m d * is the de density of states (DOS) effective mass. C ii and E d are calculated using the same procedure adopted in our previous works [56,57]. For LiAuTe compound the calculated C ii and E d are 0.764 eV/Å 3 and 12.565 eV, respectively.…”

Section: Thermoelectric Propertiesmentioning

confidence: 99%

First-principles insights into thermoelectric properties of topological nontrivial semimetal LiAuTe material

Kara¹,

Meghoufel²,

Menad³

et al. 2022

Phys. Scr.

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Structural, electronic and thermoelectric properties of LiAuTe ternary compound are studied using density functional theory (DFT) and semi-classical Boltzmann transport theory. The cubic α -phase (space group F 4 ¯ 3m) is predicted to be ground state structure with a significant energy difference compared to honeycomb structure (space group P63mmc). The mechanical and dynamical stability of the α -phase is confirmed by calculating the elastic constants and phonon dispersion frequencies. At equilibrium lattice, with and without spin–orbit coupling, the LiAuTe compound band structure calculations show an s-p band inversion at Γ point, leading to a topological nontrivial semimetal phase. Thermoelectric parameters, such as Seebeck coefficient (S), electrical conductivity (σ), electronic (κ e ) and lattice (κ L ) thermal conductivities are computed. Electrons and holes relaxation times (τ) are also predicted. Hence, LiAuTe compound exhibits a low κ L value of 1.76 W mK−1 at room temperature which decreases with temperature increasing. At 900 K, κ L falls to 0.58 W mK−1 leading to a maximum ZT value of 0.52 at optimized n-doping concentration of 2.5 × 1020 cm−3. The present study reveals that LiAuTe compound is a suitable candidate for thermoelectric applications and will open new horizons for further researches on similar types of topological thermoelectric materials with better ZT.

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“…The lattice thermal conductivity (κ L ) is calculated by using the Slack equation and the ShengBTE code [26] based on the harmonic and anharmonic interatomic force constants combined with a full solution of phonon Boltzmann transport equation. Assuming that heat is conducted by acoustic phonons and following the procedure used in the reference [27], Slack equation gives [28]:…”

Section: Thermal Conductivity and Thermoelectric Propertiesmentioning

confidence: 99%

Ab-initio investigation on the electronic and thermoelectric properties of new half-Heusler compounds KBiX (X = Ba and Sr)

Meghoufel

Cherifi

Boukra

et al. 2021

J. Phys.: Condens. Matter

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HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L'archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d'enseignement et de recherche français ou étrangers, des laboratoires publics ou privés.

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Thermoelectric Transport Parameters of p‐Type RuVAs and RuNbAs Heusler Alloys

Cited by 9 publications

References 40 publications

Machine Learning-Based Predictions of Power Factor for Half-Heusler Phases

Machine Learning-Based Predictions of Power Factor for Half-Heusler Phases

First-principles insights into thermoelectric properties of topological nontrivial semimetal LiAuTe material

Ab-initio investigation on the electronic and thermoelectric properties of new half-Heusler compounds KBiX (X = Ba and Sr)

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