First‑principles investigation of structural, mechanical, electronic, and thermal properties of half‑Heusler ZrPtSn

Publication Type

Journal Article

Name of Author

• Lynet Allan, Department of Physics, Faculty of Science and Technology, University of Nairobi, Chiromo, Nairobi, Kenya
• Julius M. Mwabora, Department of Physics, Faculty of Science and Technology, University of Nairobi, Kenya
• Winfred M. Mulwa, Department of Physics, Faculty of Science, Egerton University, Kenya
• R E. Mapasha, Department of Physics, University of Pretoria, Hatfield, Pretoria, South Africa
• Robinson J. Musembi, Department of Physics, Faculty of Science and Technology, University of Nairobi, Chiromo, Nairobi, Kenya

Publication Date (Issue Year)

2025

Journal Name

MRS Advances

Abstract

This study explores the structural, mechanical, electronic, lattice dynamical, and thermal properties of the half-Heusler ZrPtSn using first-principles density functional theory. The goal is to assess its suitability for electronic and thermoelectric applications. Structural optimization confirmed stability under ambient conditions. Mechanical properties, including bulk, shear, and Young’s moduli, were evaluated for stiffness and ductility. Electronic structure analysis determined its semiconducting nature, with band gaps of 1.10 eV (without SOC) and 0.95 eV (with SOC). Phonon dispersion was analyzed to assess dynamical stability. ZrPtSn was dynamically stable, with no imaginary phonon modes. Its band gap suggests potential for optoelectronic applications. These findings provide a comprehensive understanding of ZrPtSn’s properties, supporting its potential use in electronic and thermoelectric devices and paving the way for further experimental and theoretical studies.

Keywords

First‑principles investigation of structural, mechanical, electronic, thermal properties, half‑Heusler ZrPtSn

Grantee Name(s)

Lynet Allan

Type of Grant

DOCTAS (JIRA) – Carnegie Grant

Thematic Area

Energy including Renewables

Funding Statement

This research was supported by PASET through the RSIF program, the ASESMANET EU 2024 research grant from ICTP, and the DOCTAS Research Fellowship Award funded by the Carnegie Corporation of New York. We thank the Scale-Bridging Simulation of Functional Composites ICAMS at Ruhr-Universität Bochum for valuable discussions.

Recommended Citation

Allan, L., Mwabora, J. M., Mulwa, W. M., Mapasha, R. E., & Musembi, R. J. (2025). First‑principles investigation of structural, mechanical, electronic, and thermal properties of half‑Heusler ZrPtSn. MRS Advances https://doi.org/10.1557/s43580-025-01314-8