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Investigation of the Structural, Electronic, Elastic, Thermodynamic, and Thermoelectric Properties of HfXPb (X = Ni, Pd, Pt): First-Principles Study

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Abstract

The 18-valence electron ABX families of compounds have a variety of attractive physical properties. In this work, using the (FP-L/APW + lo) method on the basis of density functional theory, we have investigated the structural, electronic, elastic, thermodynamic, and transport properties of the HfXPb (X = Ni, Pd, Pt), in the cubic half-Heusler LiAlSi-type (F-43m) structure. The calculated elastic constants for these compounds showed that they are mechanically stable. Considering the Tran–Blaha-modified Becke–Johnson potential which provides a better description of the electronic structures, we have found that all three compounds are narrow-gap semiconductors. Furthermore, the thermoelectric properties depending on the chemical potential and charge carrier densities at different temperatures, 300 K, 600 K, and 900 K, are thus evaluated from the semi classical Boltzmann transport equation. The lattice thermal conductivity has been calculated by using a simplified model. Moreover, the most important thermodynamic properties, such as the Debye temperature, the thermal expansion coefficient, the heat capacity, and the entropy, have been predicted.

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Acknowledgments

This work is supported by the Algerian University research project (PRFU) under grant Number B00L02UN220120180007 and the General Directorate for Scientific Research and Technological Development (DGRSDT), Algeria.

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Authors and Affiliations

  1. Laboratory of Physics and Chemistry of Advanced Materials (LPCMA), University Djillali Liabes of Sidi Bel Abbès, 22000, Sidi Bel Abbès, Algeria

    Azziz Zenati, Omar Arbouche & Yahia Azzaz

  2. Department of Physics, Faculty of Exact Sciences, University Djillali Liabes of Sidi Bel Abbès, 22000, Sidi Bel Abbès, Algeria

    Azziz Zenati, Hanifi Mebarki, Yahia Azzaz & Noureddine Moulay

  3. University Dr Tahar Moulay of Saïda, 20000, Saïda, Algeria

    Omar Arbouche

  4. Department of MDD, Faculty of Exact Sciences, University Djillali Liabes of Sidi Bel Abbès, 22000, Sidi Bel Abbès, Algeria

    Fouzia Boukabrine

  5. Faculty of Technology, University Djillali Liabes of Sidi Bel Abbès, 22000, Sidi Bel Abbès, Algeria

    Mohamed Rabah

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  1. Azziz Zenati
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Zenati, A., Arbouche, O., Boukabrine, F. et al. Investigation of the Structural, Electronic, Elastic, Thermodynamic, and Thermoelectric Properties of HfXPb (X = Ni, Pd, Pt): First-Principles Study. J. Electron. Mater. 51, 2450–2463 (2022). https://doi.org/10.1007/s11664-022-09506-w

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