Structural stability and thermoelectric properties of new discovered half-Heusler KLaX (X = C, Si, Ge, and Sn) compounds

Cherchab, Youcef; González‐Hernández, Rafael

doi:10.1016/j.comptc.2021.113231

Cited by 19 publications

(8 citation statements)

References 48 publications

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“…The Poisson's ratio ν is a useful parameter which sheds light on bonding forces type. For the ionic crystals, it is usually to 0.25, and about 0.1 for covalent crystals, with a highly directional bonding [39]. From Table 6, the values of The Poisson's ratio ν indicate that the Sc x Y 1-x N compounds have both contributions of ionic and covalent characters, this competition was confirmed previously in the charge density calculation where the charge transfer between anion and cation is dominated factor.…”

Section: Mechanical Propertiessupporting

confidence: 74%

“…This relation is given by [34]:

Θ_{D} = ((), \frac{h}{k_{B}}) {(\frac{3 n N_{A} ρ}{4 italicπM})}^{\frac{3}{2}} ν_{m},

where h is the Planck constant, k B is the Boltzmann's constant, n is the number of atoms in the primitive cell, Ν Α is the Avogadro's number, Μ is the molecular weight of the primitive cell, and ρ is the mass density. The Debye temperature is related to the average wave velocity ν m , which writes in terms of in the transversal and longitudinal sound velocity ν s and ν l respectively by the following equation:

ν_{m} = {[((), 1 / 3 ((), \frac{2}{υ_{s}^{3}} + \frac{1}{υ_{l}^{3}}))]}^{- ((), 3 / 2)}

with

υ_{l} = \sqrt{(\frac{3 B + 4 G}{3 ρ})}

and

υ_{s} = \sqrt{(\frac{G}{ρ})}

obtained from reference [39]. The calculated values of ν s, ν l , ν m and θ D of Sc x Y 1‐x N alloys are listed in Table 7.…”

Section: Calculation Of Debye Temperaturementioning

confidence: 99%

“…and υ s ¼ ffiffiffiffiffiffiffiffi G ρ obtained from reference [39]. The calculated values of ν s, ν l , ν m and θ D of Sc x Y 1-x N alloys are listed in Table 7.…”

Section: Calculation Of Debye Temperaturementioning

confidence: 99%

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The role of the Scandium element concentration in the YN matrix: Ab initio study of structural, electronic, mechanical and thermal properties

Cherchab

Mir

González‐Hernández

et al. 2021

Int J of Quantum Chemistry

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This study shows that the substitution of Scandium in the Yttrium Nitride matrix improves the mechanic properties quality and increase his melting point. In this framework, we use the DFT-FP-LAPW method to verify all the properties, structural, electronic and thermal of the Sc x Y 1-x N alloy in a concentration range [x = 0-1] with a step of 0.25. The strong curvature of the lattice band structure parameter and the effective mass is due to the incorporation of the Sc atom into the Y-N matrix. The energy of formation indicates that this material is formed successfully and energetically stable due to the relatively small size of the nitrogen atoms and its considerable electronegativity to Sc and Y.

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Section: Mechanical Propertiessupporting

confidence: 74%

“…This relation is given by [34]:

Θ_{D} = ((), \frac{h}{k_{B}}) {(\frac{3 n N_{A} ρ}{4 italicπM})}^{\frac{3}{2}} ν_{m},

ν_{m} = {[((), 1 / 3 ((), \frac{2}{υ_{s}^{3}} + \frac{1}{υ_{l}^{3}}))]}^{- ((), 3 / 2)}

with

υ_{l} = \sqrt{(\frac{3 B + 4 G}{3 ρ})}

and

υ_{s} = \sqrt{(\frac{G}{ρ})}

obtained from reference [39]. The calculated values of ν s, ν l , ν m and θ D of Sc x Y 1‐x N alloys are listed in Table 7.…”

Section: Calculation Of Debye Temperaturementioning

confidence: 99%

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The role of the Scandium element concentration in the YN matrix: Ab initio study of structural, electronic, mechanical and thermal properties

Cherchab

Mir

González‐Hernández

et al. 2021

Int J of Quantum Chemistry

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“…Over the years, many half-Heusler compounds have been extensively investigated for potential TE applications. This includes n-type MNiSn and p-type MCoSb (M = Ti, Zr, Hf) material systems, n-type V(Fe 1-X Co x )Sb-based compounds [5], p-type KLaX-based compounds (X = C, Si, Ge, and Sn) [6], and p-type FeNbSb-based compounds [7], etc. High ZT values of approximately equal to 1 near 1000 K have been reported in both n-type XNiSn and p-type XCoSb (X = Ti, Zr, Hf) hH compounds [8][9][10][11].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Investigation of Thermoelectric Properties of Half-Heusler Alloy NbFeTe

AlGhamdi

Saini

AlShaikhi

et al. 2021

J Supercond Nov Magn

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In this work, we investigate the thermoelectric properties of half-Heusler (hH) alloy NbFeTe within the framework of the semi-classical Boltzmann transport theory in integration with the density functional theory. We have evaluated the elastic properties and phonons as well. Calculations have been performed to find relaxation time for both types of carriers. Thermal conductivity is evaluated by using the Callaway model. The lattice thermal conductivity in NbFeTe (~ 3.89 W/mK at 300 K) is significantly lowered in comparison to previously studied compound NbFeSb (22.0 W/mK at 300 K) by Fang et.al. A maximum ZT equal to 0.42 and 0.86 is obtained at 1300 K in n-type and p-type NbFeTe, respectively which highlight the potential of NbFeTe hH alloy for TE applications.

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“…The half-metallic band gaps were calculated as 0.632 eV, 0.605 eV, 1.223 eV, and 0.922 eV, respectively. The structural stability and thermoelectric properties of KLaX (X=C, Si, Ge, and Sn) half-Heusler compounds were investigated by Cherchab et al in 2021 [43]. These half-Heusler compounds were obtained elastically and mechanically stable.…”

Section: Introductionmentioning

confidence: 99%

The electronic, half-metallic, elastic, and magnetic properties of new PtWZ (Z = In, Tl, Sn, and Pb) half-Heusler alloys via GGA and GGA+mBJ methods

Özdemir

Doğruer

2021

Phys. Scr.

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The first-principle calculations of PtWZ (Z= In, Tl, Sn, and Pb) half-Heusler alloys were calculated by WIEN2k for GGA and GGA+mBJ methods. First, the ferromagnetic (FM) phases were obtained more energetically stable than non-magnetic (NM) and antiferromagnetic (AFM) phases in each alloy. The Curie temperatures of PtWIn, PtWTl, PtWSn, and PtWPb alloys were obtained as 286.98 K, 467.14 K, 721.98 K, and 1114.31 K, respectively, by utilizing the energy differences of the AFM and FM phases. In each method and alloy used, spin-up electrons showed metallic character. In the GGA method, PtW(In, Tl) alloys have direct band gaps of 0.72044 eV and 0.91488 eV in spin-down electrons, while PtW(Sn, Pb) alloys have indirect band gaps of 1.2558 eV and 1.11892 eV, respectively. In the GGA+mBJ method, the bandgap directions in all compounds remained the same. Here, band gaps in PtW(In, Tl, Sn, and Pb) alloys were obtained as 0.99918 eV, 1.15385 eV, 1.42676 eV, and 1.17497 eV, respectively. While the total magnetic moment values of PtW(In, Tl) half-Heusler alloys were obtained as 1.00 μB/f.u., the total magnetic moments of PtW(Sn, Pb) alloys were obtained as 2.00 μB/f.u. These results are in full agreement with the Slater-Pauling rule. According to elastic calculations, PtWIn, PtWTl, PtWSn, and PtWPb half-Heusler alloys are elastically stable and ductile.

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Structural stability and thermoelectric properties of new discovered half-Heusler KLaX (X = C, Si, Ge, and Sn) compounds

Cited by 19 publications

References 48 publications

The role of the Scandium element concentration in the YN matrix: Ab initio study of structural, electronic, mechanical and thermal properties

The role of the Scandium element concentration in the YN matrix: Ab initio study of structural, electronic, mechanical and thermal properties

First-Principles Investigation of Thermoelectric Properties of Half-Heusler Alloy NbFeTe

The electronic, half-metallic, elastic, and magnetic properties of new PtWZ (Z = In, Tl, Sn, and Pb) half-Heusler alloys via GGA and GGA+mBJ methods

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