First principles density functional+U pseudopotential study on the electronic structure of layered perovskite LaSr3Fe3O10

The electronic, magnetic and crystal structures of layered perovskite oxide LaSr3Fe3O10 (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. Mat. 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, Ueff (Fe 3d ) = 6.08 eV was identified for LSFO. The DFT+U PP calculations of LSFO models using this Ueff (Fe 3d ) value reproduced the experimentally observed metallic characteristics and crystal structure of LSFO, demonstrating the correct determination of the Ueff (Fe 3d ) 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.