TY - JOUR
T1 - Fermi surface topology of LaFePO and LiFeP
AU - Ferber, Johannes
AU - Jeschke, Harald Olaf
AU - Valentí, Roser
PY - 2012/12/5
Y1 - 2012/12/5
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevLett.109.236403
DO - 10.1103/PhysRevLett.109.236403
M3 - Article
AN - SCOPUS:84870602713
VL - 109
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 23
M1 - 236403
ER -