https://doi.org/10.1140/epjb/s10051-024-00700-9
Regular Article - Computational Methods
Investigating of structural, electronic, magnetic, dynamic, and thermoelectric properties of CoCrSe half-Heusler compound using FP-LAPW method
1
Department of Physics, An-Najah National University, Nablus, Palestine
2
Department of Physics, Faculty of Applied Sciences, Palestine Technical University, Tulkarm, Palestine
3
Laboratory for Developing New Materials and their Characterizations, Department of Physics, Faculty of Science, Ferhat Abbas University - Setif 1, 19000, Setif, Algeria
4
Middle East University, 11831, Amman, Jordan
5
Applied Science Research Center, Applied Science Private University, Amman, Jordan
6
Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière (LPQ3M), Université de Mascara, 29000, Mascara, Algeria
7
Faculty of Chemical Engineering and Technology, Universiti Malaysia Perlis (UniMAP), Taman Muhibbah, Jejawi, 02600, Arau, Perlis, Malaysia
Received:
25
January
2024
Accepted:
24
April
2024
Published online:
8
May
2024
The structural, elastic, electronic, magnetic, thermoelectric, and dynamic properties of the 
half-Heusler compound were examined using the WIEN2k code. Calculations were carried out in this work using the full-potential linearized augmented plane-wave (FP-LAPW) approach and density functional theory (DFT). We used modified Becke–Johnson (mBJ) exchange–correlation functional to improve the electronic energy bandgap. We studied different electronic properties of the compound, including density of states (DOS) and band structure plots. We also investigated the magnetic characteristics by computing magnetic moments and examining the behavior of spin-polarized electronic states. In addition, the elastic characteristics of the compound were determined. These properties, such as stiffness, resilience, and general stability, provide vital insights into the material’s response to mechanical deformation. The calculated elastic constants indicate that it is mechanically stable, brittle, and anisotropic. On the other hand, the compound is dynamically stable. Finally, we also check the thermoelectric properties.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjb/s10051-024-00700-9.
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