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
Received: 2 December 2014
Accepted: 20 April 2015
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.
PACS: 71.20.-b – Electron density of states and band structure of crystalline solids / 71.27.+a – Strongly correlated electron systems; heavy fermions / 78.20.Ci – Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)
© EPLA, 2015