Fermi surface topology of LaFePO and LiFeP

TL;DR

This study uses advanced computational methods to reveal how electron correlations alter the Fermi surface topology in LaFePO and LiFeP, providing insights into their electronic structure relevant for superconductivity.

Contribution

It demonstrates the impact of correlation effects on Fermi surface topology in iron pnictide superconductors using LDA+DMFT calculations.

Findings

Fermi surface topology changes from closed to open hole pockets with correlations

Correlation effects significantly modify the electronic structure of LaFePO and LiFeP

The study highlights the importance of electron correlations in iron-based superconductors

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.