Magnetic and optical anisotropy in the infinite-chains iron oxide Sr₂FeO₃: A first-principle investigation

Engineering Research Center for Nanophotonics and Advanced Instrument, Department of Physics, East China Normal University - Shanghai, 200062, China

^(a) zjzhao@phy.ecnu.edu.cn
^(b) whxie@phy.ecnu.edu.cn

Received: 2 December 2014
Accepted: 20 April 2015

Abstract

We perform first-principles calculations of electronic structure, magnetic structure and linear optical response in Sr₂FeO₃ based on the density functional theory (DFT) employing the generalized gradient approximation (GGA) plus on-site Coulomb repulsion method. For its special 1D Fe-O chains structure with iron square-planar coordination, the magnetic interaction and linear dielectric function show significant anisotropic behavior. In particular, giant optical anisotropy is found.