First principles density functional+U pseudopotential study on the electronic structure of layered perovskite LaSr 3 Fe 3 O 10

Abstract The electronic, magnetic and crystal structures of layered perovskite oxide LaSr 3 Fe 3 O 10 (LSFO) in the Ruddlesden-Popper structure were studied from first principles using the density functional theory (DFT)+U pseudopotential (PP) method and a self-consistent constrained DFT technique (Hamada and Ohno 2019 J. Phys.: Condens. Matter 31 065501). Using this technique, the magnetic structure of LSFO was determined to be antiferromagnetic and an effective Hubbard on-site interaction parameter for Fe 3d electrons, U eff (Fe 3 d ) = 6.08 eV was identified for LSFO. The DFT+U PP calculations of LSFO models using this U eff (Fe 3 d ) value reproduced the experimentally observed metallic characteristics and crystal structure of LSFO, demonstrating the correct determination of the U eff (Fe 3 d ) value of the large and complex LSFO material. The first-principles DFT+U calculation of large and complex strongly-correlated systems was enabled using the self-consistent constrained DFT technique.