DFT study of structural, elastic, electronic, magnetic, thermal and transport properties of new multifunctional NiVSn half-Heusler for spintronic and thermoelectric applications

Bouldiab, Y.; Terkhi, S.; Aziz, Z.; Bendahma, F.; Bennani, Mohammed Abderrahim; Bentata, R.; Boudjeltia, M. A.

doi:10.1142/s0217979221502027

Cited by 3 publications

(2 citation statements)

References 59 publications

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“…It reflects the thermodynamic properties and its association with parameters like specific heat, longitudinal velocity, transverse velocity, and the thermal expansion coefficient of the solids.

Θ = \frac{h}{K_{B}} {([], \frac{3 q}{4 π V_{a}})}^{\frac{1}{3}} v_{m},

v_{m} = {([], \frac{1}{3} ((), \frac{2}{{v_{t}}^{3}} goodbreak+ \frac{1}{{v_{l}}^{3}}))}^{- \frac{1}{3}},

v_{t} = {((), \frac{G}{ρ})}^{\frac{1}{2}},

v_{l} = {((), \frac{3 B + 4 G}{3 ρ})}^{\frac{1}{2}} .

Equations () represent the formula for Debye temperature (θ), which includes Planck's constant ( h ), number of elements in the compound ( q ), Boltzmann's constant ( K B ), density ( 𝜌 ), the atomic volume of a unit cell ( V a ), transverse (

v_{t}

), average (

v_{m}

), and longitudinal (

v_{l}

) sound velocity. Another important parameter that can be evaluated from the elastic constants is melting temperature ( T M ).

T_{M} = [553 (normalK) + (\frac{5.911 normalK}{GPa}) C_{11}] \pm 300 K .

Equation () is used for calculating melting temperature linked to the elastic constants 86 . The values of θ and T M for RbSnX ...…”

Section: Resultsmentioning

confidence: 99%

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First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX ₃ (X = F, Cl, and Br) perovskites

Kumari

Sharma

Lilhore

et al. 2022

Intl J of Energy Research

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We have performed a first-principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric (TE) properties of RbSnX 3 (X = F, Cl, and Br) perovskites. The study is performed using the full potential linearized augmented plane wave method via Wien2k code under different exchange-correlation potentials. The considered materials exhibit structural stability in the cubic phase (Pm-3m symmetry) with semiconducting nature in all exchange potentials. Further, analysis of elastic constants in this cubic phase reveals mechanical stability. RbSnF 3 is found to be stiffer than the other considered perovskites. In their thermodynamic picture, perovskites display sound thermodynamic nature for heat capacity, Debye temperature, Grüneisen constant, entropy, and thermal expansion coefficient under the temperature of 0 to 1200 K and pressure of 0 to 50 GPa. Furthermore, TE performance has been analyzed by estimating the thermopower and figure of merit (temperature range 50-1200 K). The predicted values of the figure of merit for RbSnCl 3 and RbSnBr 3 are 0.62 and 0.60 at 1200 K, respectively, suggesting materials' application in TE and mechanical devices.

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“…It reflects the thermodynamic properties and its association with parameters like specific heat, longitudinal velocity, transverse velocity, and the thermal expansion coefficient of the solids.

Θ = \frac{h}{K_{B}} {([], \frac{3 q}{4 π V_{a}})}^{\frac{1}{3}} v_{m},

v_{m} = {([], \frac{1}{3} ((), \frac{2}{{v_{t}}^{3}} goodbreak+ \frac{1}{{v_{l}}^{3}}))}^{- \frac{1}{3}},

v_{t} = {((), \frac{G}{ρ})}^{\frac{1}{2}},

v_{l} = {((), \frac{3 B + 4 G}{3 ρ})}^{\frac{1}{2}} .

v_{t}

), average (

v_{m}

), and longitudinal (

v_{l}

) sound velocity. Another important parameter that can be evaluated from the elastic constants is melting temperature ( T M ).

T_{M} = [553 (normalK) + (\frac{5.911 normalK}{GPa}) C_{11}] \pm 300 K .

Equation () is used for calculating melting temperature linked to the elastic constants 86 . The values of θ and T M for RbSnX ...…”

Section: Resultsmentioning

confidence: 99%

“…Equation ( 16) is used for calculating melting temperature linked to the elastic constants. 86 The values of θ and T M for RbSnX 3 (X = F, Cl, and Br) are shown in Table 3.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX ₃ (X = F, Cl, and Br) perovskites

Kumari

Sharma

Lilhore

et al. 2022

Intl J of Energy Research

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Low lattice thermal conductivity of novel NiVSn with 19 valence electron count contrasted to 18 of NiVAl and NiAlSb Half-Heusler compounds

Ojha,

Sabat,

Bathula

2024

Journal of Physics and Chemistry of Solids

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Mechanical and dynamical stability, electronic, magnetic, and thermoelectric properties of RbBaX (X=Si and Ge) half-Heusler compounds

Boudjeltia,

Terkhi,

Aziz

et al. 2024

Mod. Phys. Lett. B

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This research paper explores the structural, electronic, magnetic, elastic, dynamic, and thermoelectric properties of sp-based half-Heusler (HH) RbBaX ([Formula: see text] and Ge) compounds using density functional theory (DFT) and the full-potential linearized augmented plane wave (FP-LAPW) method within the WIEN2k software package. We evaluate the exchange correlation potential using two different approaches: The generalized gradient approximation (GGA) and the modified Becke–Johnson approach. We observe that RbBaX ([Formula: see text] and Ge) adopts a ferromagnetic configuration based on the analysis of total energy against volume. We establish that these alloys possess a genuine half-metallic character because of the full spin polarization observed at the Fermi level in their electronic spectrum. Both compounds under investigation have a total magnetic moment of 1.00[Formula: see text][Formula: see text]B, in agreement with the Slater–Pauling principle. The Born stability criteria for cubic structures and phonon dispersion patterns confirm the mechanical and dynamic stability of RbBaX ([Formula: see text] and Ge) alloys. The thermoelectric properties reveal a p-type semiconductor nature, characterized by significant positive Seebeck values. The thermoelectric figure of merit (ZT) calculated for both alloys at 300[Formula: see text]K approaches unity, highlighting their remarkable thermoelectric efficiency.

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DFT study of structural, elastic, electronic, magnetic, thermal and transport properties of new multifunctional NiVSn half-Heusler for spintronic and thermoelectric applications

Cited by 3 publications

References 59 publications

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX ₃ (X = F, Cl, and Br) perovskites

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX ₃ (X = F, Cl, and Br) perovskites

Low lattice thermal conductivity of novel NiVSn with 19 valence electron count contrasted to 18 of NiVAl and NiAlSb Half-Heusler compounds

Mechanical and dynamical stability, electronic, magnetic, and thermoelectric properties of RbBaX (X=Si and Ge) half-Heusler compounds

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DFT study of structural, elastic, electronic, magnetic, thermal and transport properties of new multifunctional NiVSn half-Heusler for spintronic and thermoelectric applications

Cited by 3 publications

References 59 publications

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX 3 (X = F, Cl, and Br) perovskites

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX 3 (X = F, Cl, and Br) perovskites

Low lattice thermal conductivity of novel NiVSn with 19 valence electron count contrasted to 18 of NiVAl and NiAlSb Half-Heusler compounds

Mechanical and dynamical stability, electronic, magnetic, and thermoelectric properties of RbBaX (X=Si and Ge) half-Heusler compounds

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Product

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First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX ₃ (X = F, Cl, and Br) perovskites

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX ₃ (X = F, Cl, and Br) perovskites