Modelling the electronic structure of orthorhombic LaMnO3

LaMnO3-based perovskites have been widely studied as the oxygen electrode for high temperature solid oxide fuel cells, and may be optimised for use at lower temperatures by introduction of dopants at the La and Mn sites. In order to examine defective LaMnO3, a good model of the parent compound is required. The performance of a range of functionals is assessed for modelling the bulk physical and electronic properties of the distorted perovskite LaMnO3. The effect of correcting for the self-interaction error is examined, by inclusion of a +U correction, or by use of a hybrid functional. The PBEsol functional, with a +U correction applied to Mn 3d and O 2p states is found to give a good description of both the structural and electronic properties of LaMnO3. (C) 2016 Elsevier B.V. All rights reserved.