KONRAD GRUSZKA THE INVESTIGATIONS OF FE2MNGE HEUSLER ALLOY USING DENSITY FUNCTIONAL THEORY The paper presents results of computational studies on Fe2MnGe heusler alloy using density functional theory approach. The material exhibit half metalic properties with spin polarization of 98% in the Fermi energy. Paper contain results of three population analysis methods namely Löwdin’s, Henkelman (Bader) and Yu and Trinkle (YT) using Quantum Espresso, Critic2 and Bader Charge Analysis sowtware packages. The charge density visualization planes resulting from Bader analysis are also presented. Studies showed localized-covalent bonding character between transition metals and Ge. The total magnetization is caused mainly by to Mn-d shell electrons, with small Fe and marginal Ge magnetic moments participation.
Keywords: density functional theory, population analysis, charge density, Heusler alloys