Structural, electronic, and magnetic properties of quaternary Heusler compounds, CoFeTiSb and CoMnCrSi: A First-principles study

Abstract

Heusler compounds are found to be propitious candidates for several spintronics applications. Here we investigate the structural, electronic and magnetic properties of CoFeTiSb and CoMnCrSi, quaternary Heusler (LiMgPdSn-type) compounds, using Tight Binding Linear Muffin-Tin Orbital within Atomic Sphere Approximation (TB-LMTO-ASA) technique based on the first principles density functional theory (DFT). We optimize and evaluate the lattice parameters of CoFeTiSb and CoMnCrSi. We also present the results that show the half-metallic and spin-gapless semiconducting nature of CoFeTiSb and CoMnCrSi, respectively. In addition, we calculate the magnetic moment of these compounds which almost follow the Slater-Pauling rule. Finally, we demonstrate the hartree potential, charge distribution, and charge density of these compounds. It is anticipated that these results will enhance the use of TB-LMTO-ASA technique in the study of other Heusler compounds and their properties in future.