Investigating of structural, electronic, magnetic, dynamic, and thermoelectric properties of CoCrSe half-Heusler compound using FP-LAPW method

The structural, elastic, electronic, magnetic, thermoelectric, and dynamic properties of the CoCrSe 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 CoCrSe 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 CoCrSe 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 CoCrSe it is mechanically stable, brittle, and anisotropic. On the other hand, the compound is dynamically stable. Finally, we also check the thermoelectric properties.