Open Access
| Issue |
EPJ Web Conf.
Volume 356, 2026
5th International Conference on Condensed Matter and Applied Physics (ICC 2025)
|
|
|---|---|---|
| Article Number | 01024 | |
| Number of page(s) | 7 | |
| Section | Condensed Matter | |
| DOI | https://doi.org/10.1051/epjconf/202635601024 | |
| Published online | 05 March 2026 | |
- Abderrazak Boutramine, S. Al-Qaisi, N. Sfina, L. Ait Lamine, H. Chaib, M. Archi, O. Alsalmi, and S. Rabhi, Insights into the thermodynamic, optoelectronic, and thermoelectric properties of ternary transition metal chalcogenides BilrQ (Q = S, Se, Te) for next-generation optoelectronic and energy harvesting technologies: A DFT and AIMD study. Surfaces and Interfaces 72, 107269 (2025). https://doi.org/10.1016/j.surfin.2025.107269. [Google Scholar]
- W. Li, S. Ghosh, N. Liu, B. Poudel, Half-Heusler thermoelectrics: Advances from materials fundamental to device engineering. J. Joule 8, 1274–1311 (2024). https://doi.org/10.1016/j.joule.2024.03.016. [Google Scholar]
- D. P. Rai, A. Shankar, Sandeep, M. P. Ghimire, R. Khenata, and R. K. Thapa, Study of the enhanced electronic and thermoelectric (TE) properties of ZrxHf1−x−γTaγNiSn: A first principles study. RSC Advances 5, 95353–95359 (2015). https://doi.org/10.1039/C5RA12897H. [Google Scholar]
- R. K. Giri, M. B. Solanki, S. H. Chaki, and M. P. Deshpande, The DFT study of thermoelectric properties of CulnS2: A first principle approach. IOP Conf. Ser.: Mater. Sci. Eng. 1291, 012009 (2023). https://doi.org/10.1088/1757-899X/1291/1/012009. [Google Scholar]
- G. Alghamdi and R. Kumar, Thermoelectric properties of Pr3Se4 compound: DFT study. ECS Transactions 107, 12265 (2022). https://doi.org/10.1149/10701.12265ecst. [Google Scholar]
- T. Graf, C. Felser, S. S. P. Parkin, Simple rules for the understanding of Heusler compounds. Prog. Solid State Chem. 39, 1–50 (2011). [CrossRef] [Google Scholar]
- Ai, X., Wu, Y., Lyu, H., et al. (2025). High-performance ZrNiSn-based half-Heusler thermoelectrics with hierarchical architectures enabled by reactive sintering. Nature Communications, 16, 6497. https://doi.org/10.1038/s41467-025-61868-x. [Google Scholar]
- R. Ranjan, Entropy-stabilized ZrHfCoNiSnSb half-Heusler alloy for thermoelectric applications: a theoretical prediction. Phys. Chem. Chem. Phys. 27, 15622–15634 (2025). https://doi.org/10.1039/D5CP01601K. [Google Scholar]
- F. Issaad, A. Maafa, H. Rozale, M. A. Boukli Hacene, and A. Bouabça, Electronic and thermoelectric properties of Li-based half-Heusler alloys: A DFT study. Annals of West University of Timisoara - Physics 62, 95–107 (2020). https://doi.org/10.2478/awutp-2020-0006. [Google Scholar]
- Shivprasad S. Shastri and Sudhir K. Pandey, Two functionals approach in DFT for the prediction of thermoelectric properties of Fe2ScX (X = P, As, Sb) full-Heusler compounds. J. Phys.: Condens. Matter 31, 435701 (2019). https://doi.org/10.1088/1361-648X/ab2dd5. [Google Scholar]
- U. S. Vaitesswar, D. Bash, T. Huang, J. Recatala-Gomez, T. Deng, S.-W. Yang, X. Wang, and K. Hippalgaonkar, Machine learning based feature engineering for thermoelectric ma terials by design. Digital Discovery 3, 210–220 (2024). https://doi.org/10.1039/D3DD00131H. [Google Scholar]
- P. Giannozzi et al., QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter 21, 395502 (2009)."https://doi.org/10.1088/0953-8984/21/39/395502. [CrossRef] [PubMed] [Google Scholar]
- G. K. H. Madsen, Functional form of the generalized gradient approximation for exchange: The PBEa functional. Phys. Rev. B 75, 195108 (2007). https://doi.org/10.1103/PhysRevB.75.195108. [Google Scholar]
- J. P. Perdew, K. Burke, and M. Ernzerhof, Generalised gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996). https://doi.org/10.1103/PhysRevLett.77.3865. [CrossRef] [PubMed] [Google Scholar]
- G. K. H. Madsen and D. J. Singh, BoltzTraP: A code for calculating band-structure dependent quantities. Comput. Phys. Commun. 175, 67–71 (2006). https://doi.org/10.1016/j.cpc.2006.03.007. [CrossRef] [Google Scholar]
- F. Shirvani, Z. Razavifar, Exploration of structural, electrical, and thermoelectric properties of two-dimensional WTe2 in three phases through ab initio investigations, Physica B: Condens. Matter 696, 416609 (2025). https://doi.org/10.1016/j.physb.2024.416609. [Google Scholar]
- S. S. Nair, N. Singh, Mechanisms and design principles for optimizing lattice thermal conductivity in chalcogenides: A comprehensive review, Materials Today Physics 57, 101785 (2025). https://doi.org/10.1016/j.mtphys.2025.101785. [Google Scholar]
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.

