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FP-LAPW study of structural, magnetic, electronic, elastic, and thermoelectric properties of CoCrS Half-Heusler compound

Authors :
Noorhan F. AlShaikh Mohammad
Mohammed S. Abu-Jafar
Jihad H. Asad
Mahmoud Farout
A. Bouhemadou
Ahmad A. Mousa
R. Khenata
Nazia Erum
Abdullah Chik
Source :
AIP Advances, Vol 14, Iss 4, Pp 045207-045207-14 (2024)
Publication Year :
2024
Publisher :
AIP Publishing LLC, 2024.

Abstract

The present article has utilized the WIEN2k computational code to examine the structural, elastic, electronic, magnetic, thermoelectric, and dynamic aspects of the CoCrS Half-Heusler (HH) compound. In this work, calculations have been performed by utilizing the full-potential linearized augmented plane wave method using density functional theory. The electronic bandgap was better interpreted by using the modified Becke–Johnson exchange–correlation functional. We evaluated various electronic properties of the CoCrS HH compound, including band structure plots and density of states. Furthermore, we examined the magnetic characteristics through the computation of magnetic moments and the examination of the spin-polarized electronic state behavior. We also determined the elastic properties of the CoCrS HH compound. These properties, which include stiffness, resilience, and general stability, provide important information about how the material responds to mechanical deformation. Moreover, we explored the electronic structure and found that type 5 of CoCrS exhibits a metallic behavior. In addition, we examined the compound’s thermoelectric properties. Finally, the dynamical properties indicate that type 5 of CoCrS is dynamically stable.

Subjects

Subjects :
Physics
QC1-999

Details

Language :
English
ISSN :
21583226
Volume :
14
Issue :
4
Database :
Directory of Open Access Journals
Journal :
AIP Advances
Publication Type :
Academic Journal
Accession number :
edsdoj.0e6c1f4e49fa485c9bb8531f98502fa7
Document Type :
article
Full Text :
https://doi.org/10.1063/5.0194416