Structural, magneto-electronic and thermophysical properties of the new d0 quaternary heusler compounds KSrCZ (Z =P, As, Sb)

Abstract

Investigation of band structure and the thermo-physical response of the d(0) new quaternary Heusler compounds KSrCZ (Z = P, As, Sb) within the framework of density functional theory with full-potential linearized augmented plane wave method has been analyzed. Results showed that type - Y3 is the most favorable atomic arrangement. All the compounds are found to be half-metallic ferromagnetic materials with an integer magnetic moment of 2.00 mu B and a half-metallic gap E-HM of 0.292, 0.234, and 0.351 eV, respectively. The half-metallicity of KSrCZ (Z = P, As, Sb) compounds can be kept in a quite large hydrostatic strain. Thermoelectric properties of the KSrCZ (Z = P, As, Sb) materials are additionally computed over an extensive variety of temperatures, and it is discovered that all compounds demonstrate a higher figure of merit. The properties of half-metallicity and higher Seebeck coefficient make these materials a promising candidates for thermoelectric and spintronic device applications.