Electronic, Elastic, and Magnetic Properties of the Full-Heusler with the 4d Transition Metal Element, Co2YSi, Co2ZrSi, and Co2Y0.5Zr0.5Si: a First-Principle Study

Abstract

The full-potential all-electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, elastic, and magnetic properties of the half-metallic ferromagnetic Heusler compounds with 4d transition elements Co2YSi, Co2ZrSi, and alloy Co2Y0.5Zr0.5Si presented. The theoretical formalism used is the generalized gradient approximation to density functional theory (GGA) with the Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional. The calculated lattice parameters and magnetic moments agree well with the available theoretical results. The spin-polarized density of states (DOS) of Co2YSi and Co2ZrSi indicate a half-metallic behavior with vanishing electronic density of states for minority spin at the Fermi level, which yields a perfect spin polarization while for Co2Y0.5Zr0.5Si shows a nearly half-metallic behavior with small spin-down electronic density of states at the Fermi level.