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April 18, 2026physica status solidi (b)

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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Authors

FBF. BoutaibaAAAhmed Amine AidouniMOMounir Ould‐Mohamed

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Overview

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

Key Points

  • 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.

Cite This Study

Boutaiba et al. (2026) studied this question.

synapsesocial.com/papers/69e3203440886becb653f539https://doi.org/10.1002/pssb.202500624
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