Strain effects on electronic structure of Fe0.75Ru0.25Te

Abstract

Structural and electronic properties of a hypothetical Fe0.75Ru0.25Te alloy and the parent FeTe compound have been investigated from first principles within the density functional theory (DFT). For both systems the double-stripe antiferromagnetic ground state is predicted at ambient pressure. The incorporation of Ru atoms into FeTe in the nonmagnetic phase leads to a deep valley of density of states in the vicinity of the Fermi level and the DOS at the Fermi level is significantly diminished in the considered solid solution. The single-stripe antiferromagnetic phase in Fe0.75Ru0.25Te may be induced by tensile strain. These findings suggest that strained thin films of Fe1−xRuxTe are good candidates for new superconducting Fe-based materials.