Electronic structure, magnetism, and optical properties of ZrRuTiIn and ZrRuTiGa

Abstract We report an ab initio study of electronic, magnetic, strain induced meta-magnetic, and optical behaviors of LiMgPdSn-type new quaternary Heusler alloys ZrRuTiIn and ZrRuTiGa. The negative values of cohesive and formation energies along with favorable elastic constants confirm their chemical, structural, and mechanical stability. Total energy calculations show ferromagnetic ground state exhibiting a half-metallic gap and satisfying the Slater-Pauling 18 electron rule. Applied uniform strain strengthens, reduces, and destroys half-metallicity, and tunes the ferromagnetic to paramagnetic transition within LiMgPdSn-type structure. Interestingly, tetragonally distorted ZrRuTiIn and ZrRuTiGa with constant volume produce strain induced meta-magnetism. In addition, we investigate optical properties such as dielectric function, conductivity, reflectivity, refraction, extinction coefficient, energy loss, and absorption coefficient, which generally play an important role in optoelectronic functionalities.