Electronic, Magnetic, Optical, and Thermoelectric Properties of Yttrium-Based Quaternary Heusler Alloys: A First-Principles Study

We computed various physical characteristics like elastic, structural, magnetic, electronic, optical, thermodynamic, and thermoelectric behaviour of Quaternary Heusler Alloys of YCoCrZ (Z = In, Sn, Sb) using FP-LAPW method. The method chosen exchange-correlation function is GGA-PBE. The material’s durability against mechanical and structural deformation indicates that these can be suitable for practical application. The indirect band gap values of 0.21 eV, 0.84 eV, and 0.71 eV for YCoCrIn, YCoCrSn, and YCoCrSb in the spin down state reveal that these compounds are half-metallic. The magnetic moments for YCoCrIn, YCoCrSn, and YCoCrSb are 3µ_B, 4µ_B, and 5µ_B, respectively, as determined by Slater-Pauling’s rule. This study looks at a lot of optical properties, including as refraction, reflection, the complex dielectric function, optical conductivity, absorption, and energy loss, for a wide range of photon energies. The calculated value of optical properties confirms this composition is suitable for optoelectronic applications. BoltzTrap2 was employed to investigate the thermoelectric performance at high temperature (1000 K). The calculated figures of merit (ZT) for YCoCrIn, YCoCrSn, and YCoCrSb are 1.56, 2.55, and 1.23, respectively.