Investigation of novel quaternary Heusler alloys XRuCrZ (X = Co, Ni, Rh, and Pd; Z = Si and Ge) via first-principles calculation for spintronics and thermoelectric applications

Abstract

The structural, electronic, magnetic, and transport properties of LiMgPdSb-type novel quaternary Heusler alloys XRuCrZ (X = Co, Ni, Rh, and Pd; Z = Si and Ge) have been studied employing the first-principles calculation derived from density functional theory. From the total energy calculations, it is found that all these alloys are stable in the cubic α phase, and spin-polarized calculations show that all the alloys favor a ferromagnetic state. In addition, it is ascertained that XRuCrZ (X = Co and Rh; Z = Si and Ge) exhibits half-metallic ferromagnetic property. In addition, the temperature-dependent transport properties have been studied. The calculated dimensionless figure of merit for CoRuCrSi is 0.43. Our results show that these alloys will be suitable for data storage and energy conversion applications.