Fermi surface topology of LaFePO and LiFeP

Abstract

We perform charge self-consistent LDA+DMFT (density functional theory combined with dynamical mean field theory) calculations to study correlation effects on the Fermi surfaces of the iron pnictide superconductors LaFePO and LiFeP. We find a distinctive change in the topology of the Fermi surface in both compounds where a hole pocket with Fe dz^2 orbital character changes its geometry from a closed shape in LDA to an open shape upon inclusion of correlations.