Iron based efficient room temperature thermoelectric materials: a DFT study on FeXSn (X = Nb, Ta) half-Heusler alloys
Abstract
First-principles calculations show that FeNbSn and FeTaSn are stable half-Heusler alloys with half-metallicity, ferromagnetism, and promising thermoelectric performance, supported by low κ L obtained from Slack and AIMD methods.
Fields of Study & Subjects
Advanced Thermoelectric Materials and Devices
Heusler alloys: electronic and magnetic properties
Machine Learning in Materials Science
Publication details
- Journal / source
- Journal of Materials Chemistry C
- Volume
- 14
- Issue
- 18
- Pages
- 7776–7793
- Publication date
- 1 January 2026
- Language
- EN