Electronic Structure, Elastic, Magnetic, and Optical Properties of Fe2MnZ (Z = Si, Ge, and Sn) Full Heusler Alloys: First-Principle Calculations

Abstract

Investigations of the electronic structure, elastic, magnetic, and optical properties of Fe2MnZ (Z = Si, Ge, and Sn) full Heusler alloys show mechanical stability with cubic symmetry in all three alloys. They are elastically anisotropic and Fe2MnSi is ductile whereas Fe2MnGe and Fe2MnSn are brittle in nature. The value of total magnetic moment is 3 ${\upmu }_{\mathrm {B}}$ for Fe2MnSi and Fe2MnGe at their equilibrium lattice constants and follows the Slater–Pauling curve. Fe2MnSn possess the largest magnetic moment among the three with a value of 5.73 ${\upmu }_{\mathrm {B}}$ at equilibrium lattice constant. Fe2MnSi shows half-metallic nature with 100% spin polarization for a wide range of lattice parameters and is useful for spintronics devices. Good optical properties over wide photon energies point to the possible use of these alloys as radiation shielding materials, optical filters, and photo-electronic devices.