DFT Investigation of Electronic, Elastic, and Transport Properties, and Evaluation of Lattice Thermal Conductivity of the Half Heusler Alloy RuAsNb

  • Aziza Boutouta Center of Research in Mechanics CRM, Constantine, Algeria
  • Amor Bouaricha University of Ghardaia Scientific Zone, Ghardaia, Algeria; 5Industrial Mechanics Laboratory (LMI), Badji Mokhtar—Annaba University, Annaba, Algeria; 5Лабораторія промислової механіки (LMI), Баджі Мохтар — Університет Аннаба, Аннаба, Алжир
  • F. Zenikheri Higher Normal School of Technological Education, Skikda, Algeria; Laboratory of the Active Components and Materials, Larbi Ben M'Hidi University, Oum El Bouaghi, Algeria
  • Zeyneb Bordjiba Material Physics Laboratory - L2PM, 8 May 1945 University of Guelma, Algeria
  • Rabie Amraoui Higher Normal School of Technological Education, Skikda, Algeria; Material Physics Laboratory - L2PM, 8 May 1945 University of Guelma, Algeria https://orcid.org/0000-0001-9256-488X
  • Salim Kadri Industrial Mechanics Laboratory (LMI), Badji Mokhtar—Annaba University, Annaba, Algeria; Dynamic of Engines and Vibroacoustic Laboratory (LDMV), University of M’hamed Bouguerra, Boumerds, Algeria
  • Walid Bendjeddou Dynamic of Engines and Vibroacoustic Laboratory (LDMV), University of M’hamed Bouguerra, Boumerds, Algeria
  • Salah Aguib Dynamic of Engines and Vibroacoustic Laboratory (LDMV), University of M’hamed Bouguerra, Boumerds, Algeria
DOI: https://doi.org/10.26565/2312-4334-2026-2-17
Keywords: Half Heusler, DFT, Structural property, Anisotropic, Optical properties, Figure of merit

Abstract

In this study, we employed the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method, as implemented in Wien2k, to perform a comprehensive investigation of the structural, electronic, and thermoelectric properties of RuAsNb. The electronic band structure was calculated using the TB-mBJ exchange-correlation potential, resulting in an energy gap that is in close agreement with the available experimental data. Furthermore, our analysis revealed favorable optical properties, highlighting the material’s potential for applications across the infrared, visible, and ultraviolet regions of the electromagnetic spectrum. We also evaluated the thermoelectric performance of RuAsNb by analyzing key parameters, including the Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor. The results indicate that holes are the dominant charge carriers, confirming the p-type semiconducting nature of RuAsNb. In addition, the effect of chemical potential variations on these thermoelectric properties was examined, providing valuable insights into their temperature-dependent behavior. To ensure the robustness of our findings, a comparative study using different exchange–correlation potentials was conducted, which further validated the consistency of the results. The promising thermoelectric performance of RuAsNb suggests its suitability as a potential candidate for next-generation energy conversion devices and photovoltaic applications. Moreover, the estimation of the lattice thermal conductivity using the Slack model reinforces the reliability of our predictions and provides valuable insights for future research. Overall, this work contributes to a deeper understanding of the potential of RuAsNb in advanced energy materials.

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Published
2026-06-10
Cited
How to Cite
Boutouta, A., Bouaricha, A., Zenikheri, F., Bordjiba, Z., Amraoui, R., Kadri, S., Bendjeddou, W., & Aguib, S. (2026). DFT Investigation of Electronic, Elastic, and Transport Properties, and Evaluation of Lattice Thermal Conductivity of the Half Heusler Alloy RuAsNb. East European Journal of Physics, (2), 169-178. https://doi.org/10.26565/2312-4334-2026-2-17
Issue
No. 2 (2026): East European Journal of Physics
Section
Original Papers

Copyright (c) 2026 Aziza Boutouta, Amor Bouaricha, F. Zenikheri, Zeyneb Bordjiba, Rabie Amraoui, Salim Kadri, Walid Bendjeddou, Salah Aguib

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