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This study aims to analyze the structural, mechanical, electronic, and thermoelectric properties of selected half-Heusler compounds.

First‐Principles Analysis of the Structural, Mechanical, Electronic, and Thermoelectric Behavior of XOsBi (X=X= Nb, Ta, V) Half‐Heusler Compounds

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First-principles analysis reveals structural and thermoelectric properties of new half-Heusler compounds, suggesting potential applications.

This study aims to analyze the structural, mechanical, electronic, and thermoelectric properties of selected half-Heusler compounds.
Conducted a first-principles analysis of NbOsBi, TaOsBi, and VOsBi.
Evaluated mechanical stability using Born–Huang criteria and phonon analysis.
Calculated electronic structures under HSE06+SOC and PBE conditions.
Assessed thermoelectric properties, focusing on Seebeck coefficients and thermal conductivity.
NbOsBi and VOsBi are indirect semiconductors with band gaps of 1.09 eV and 0.95 eV.
TaOsBi exhibits metallic behavior at PBE level and semimetallic character at HSE06+SOC.
NbOsBi and VOsBi show high Seebeck coefficients and low lattice thermal conductivity.
Figures of merit for NbOsBi and VOsBi reach up to 0.742 and 0.730 at 900 K.

Boutaiba et al. (2026) studied this question.

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View Full Paper

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Authors

First-principles analysis reveals structural and thermoelectric properties of new half-Heusler compounds, suggesting potential applications.

This study aims to analyze the structural, mechanical, electronic, and thermoelectric properties of selected half-Heusler compounds.
Conducted a first-principles analysis of NbOsBi, TaOsBi, and VOsBi.
Evaluated mechanical stability using Born–Huang criteria and phonon analysis.
Calculated electronic structures under HSE06+SOC and PBE conditions.
Assessed thermoelectric properties, focusing on Seebeck coefficients and thermal conductivity.
NbOsBi and VOsBi are indirect semiconductors with band gaps of 1.09 eV and 0.95 eV.
TaOsBi exhibits metallic behavior at PBE level and semimetallic character at HSE06+SOC.
NbOsBi and VOsBi show high Seebeck coefficients and low lattice thermal conductivity.
Figures of merit for NbOsBi and VOsBi reach up to 0.742 and 0.730 at 900 K.

Boutaiba et al. (2026) studied this question.

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