Fermi surface topology of LaFePO and LiFeP

Johannes Ferber, Harald Olaf Jeschke, Roser Valentí

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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 languageEnglish
Article number236403
JournalPhysical Review Letters
Issue number23
Publication statusPublished - Dec 5 2012
Externally publishedYes


ASJC Scopus subject areas

  • Physics and Astronomy(all)

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