Abstract
We perform charge self-consistent 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 dz2 orbital character changes its geometry from a closed shape in the local-density approximation to an open shape upon inclusion of correlations. The opening of the pocket occurs in the vicinity of the Γ (Z) point in LaFePO (LiFeP). We discuss the relevance of these findings for the low superconducting transition temperature and the nodal gap observed in these materials.
Original language | English |
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Article number | 236403 |
Journal | Physical Review Letters |
Volume | 109 |
Issue number | 23 |
DOIs | |
Publication status | Published - Dec 5 2012 |
Externally published | Yes |
ASJC Scopus subject areas
- Physics and Astronomy(all)