Magnetic Properties of Ab initio Model for Iron-Based Superconductors LaFeAsO

TL;DR

This study uses variational Monte Carlo to analyze an ab initio derived model of LaFeAsO, revealing the roles of quantum fluctuations and orbital dynamics in its magnetic properties.

Contribution

It demonstrates that quantum and many-body fluctuations significantly influence magnetic moments and orbital fluctuations in LaFeAsO, providing a comprehensive understanding of its magnetic behavior.

Findings

Quantum fluctuations reduce the ordered magnetic moment.

LaFeAsO exhibits large orbital fluctuations.

Orbital fluctuations and Dirac cones are key to magnetic diversity.

Abstract

By using variational Monte Carlo method, we examine an effective low-energy model for LaFeAsO derived from an ab initio downfolding scheme. We show that quantum and many-body fluctuations near a quantum critical point largely reduce the antiferromagnetic (AF) ordered moment and the model not only quantitatively reproduces the small ordered moment in LaFeAsO, but also explains the diverse dependence on LaFePO, BaFe2As2 and FeTe. We also find that LaFeAsO is under large orbital fluctuations, sandwiched by the AF Mott insulator and weakly correlated metals. The orbital fluctuations and Dirac-cone dispersion hold keys for the diverse magnetic properties.