First-principles calculations of structural, elastic, electronic, magnetic, optical, thermoelectric, and dynamic properties of CoCrTe half-Heusler compound
Publication Type
Original research
Authors

In this work, the WIEN2k computer code was used to investigate the structural, elastic, electronic, magnetic, optical, thermoelectric, and dynamic properties of the CoCrTe half-Heusler (HH) compound. The Full-Potential Linearized Augmented Plane Wave method and Density Functional Theory were both used in this work. To further understand the electronic band gap, we used the modified Becke Johnson exchange–correlation functional method. We investigated the CoCrTe HH compound's electronic characteristics using density of states plots and band structure plots. By calculating magnetic moments and observing the behavior of spin-polarized electronic states, we also investigated the magnetic properties. Additionally, the CoCrTe HH compound's elastic properties were identified. These characteristics, including stiffness, resilience, and overall stability, offer crucial information about how the material reacts to mechanical deformation. Properties studied emphasized that the compound is metallic, and it appears as a good thermoelectric material. Finally, the compound's dynamic properties show that it is dynamically stable as well as mechanically.

Journal
Title
Optical and Quantum Electronics
Publisher
Springer-Verlag
Publisher Country
Netherlands
Indexing
Thomson Reuters
Impact Factor
3.3
Publication Type
Both (Printed and Online)
Volume
56
Year
2024
Pages
27