Physical properties of CoX'ZrGa (X' = V, Cr) quaternary-Heuslers: A first-principles investigation

Abstract

The prime intention of this investigation is to examine the magnetic, thermoelectric, mechanical, electrical, structural, and thermodynamic characteristics of CoVZrGa and CoCrZrGa quaternary Heusler compounds. The FP-LAPW approach and Boltzmann transport equation are employed, utilizing classical Boltzmann approximations in the background of density functional theory (DFT) as implemented within WIEN2K software. The structure optimization employed the PBE approximations and the Murnaghan-Birch equation of state, leading to a stable phase for CoVZrGa and CoCrZrGa. The observed negative formation energy implies that the synthesis of CoVZrGa and CoCrZrGa is feasible. The Heusler compounds under investigation, which exhibit a narrow band gap in one spin direction and metallic behavior in the other, are classified as half-metallic (HM) based on the analysis of their electronic properties. The results for thermodynamic and elastic parameters confirm both alloys' thermal and mechanical stability. Critical analysis of thermoelectric properties demonstrates these compounds ssare feasible materials for thermoelectrical applications.