Bandwidth and Fermi surface of Iron-Oxypnictides: covalency and sensitivity to structural changes

TL;DR

This study uses first-principles calculations to explore how small structural changes in iron oxypnictides significantly affect their electronic structure, Fermi surface topology, and covalency, revealing sensitivity to atomic positions.

Contribution

It demonstrates the impact of iron-pnictogen distance on electronic properties and Fermi surface topology, highlighting covalency and hybridization effects in LaOFeAs and LaOFeP.

Findings

Fe-band width is larger in LaOFeP, indicating better metallicity.

Fermi surface topology changes with structural variations.

Fe bandwidth slightly increases across the ReOFeAs series.

Abstract

Some important aspects of the electronic structure of the iron oxypnictides depend very sensitively on small changes in interatomic distances and bond angles within the iron-pnictogen subunit. Using first-principles full-potential electronic structure calculations, we investigate this sensitive dependence, contrasting in particular LaOFeAs and LaOFeP. The width of the Fe-bands is significantly larger for LaOFeP, indicating a better metal and weaker electronic correlations. When calculated at their experimental crystal structure these two materials have significantly different low-energy band structure. The topology of the Fermi surface changes when going from LaOFeP to LaOFeAs, with a three-dimensional hole pocket present in the former case transforming into a tube with two-dimensional dispersion. We show that the low-energy band structure of LaOFeAs evolves towards that of LaOFeP as the As atom is lowered closer to the Fe plane with respect to its experimental position. The physical origin of this sensitivity to the iron-pnictogen distance is the covalency of the iron-pnictogen bond, leading to strong hybridization effects. To illustrate this, we construct Wannier functions, which are found to have a large spatial extension when the energy window is restricted to the bands with dominant iron character. Finally, we show that the Fe bandwidth slightly increases as one moves along the rare-earth series in ReOFeAs and discuss the physical origin of this effect.