Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO

Markus Aichhorn; Leonid Pourovskii; Antoine Georges

doi:10.1103/PhysRevB.84.054529

← Back to search

Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO

Markus Aichhorn, Leonid Pourovskii, Antoine Georges

DOI 10.1103/PhysRevB.84.054529 · Physical Review B

T1

Active bibliographic source — not scientific approval

Bibliographic access preserves source history; it does not approve extracted materials or validate reported claims. Review warnings on each occurrence separately.

Abstract

We present calculations of structural and magnetic properties of the iron-pnictide superconductor LaFeAsO including electron-electron correlations. For this purpose we apply a fully charge self-consistent combination of density-functional theory with the dynamical mean-field theory, allowing for the calculation of total energies. We find that the inclusion of correlation effects gives a good agreement of the arsenic z position with experimental data even in the paramagnetic (high-temperature) phase. Going to low temperatures, we study the formation of the ordered moment in the striped spin-density-wave phase, yielding an ordered moment of about 0.60μB, again in good agreement with experiments. This shows that the inclusion of correlation effects improves both structural and magnetic properties of LaFeAsO at the same time.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
LaFeAsO Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown