Doping Driven (pi, 0) Nesting and Magnetic Properties of Fe1+xTe Superconductors

Abstract

To understand newly discovered superconductivity in Fe-based systems, we investigate the electronic structure and magnetic properties of Fe1+xTe using first-principles density functional calculations. While the undoped FeTe has the same Fermi surface nested at (pi,pi) as in Fe arsenides, doping by similar to 0.5 electrons reveals a novel square-type Fermi surface showing a strong (pi,0) nesting and leading to a different magnetic structure. Our result strongly supports the same mechanism of superconductivity in chalcogenides as in the arsenides, reconciling theory with existing experiments. The calculated magnetic interactions are found to be critically dependent on doping and notably different from the arsenides.