Density functional study of the electronic structure and magnetism of LaFeAsO alloyed with Zn

Abstract

We report first-principles supercell investigations of ${\text{LaFe}}_{1\ensuremath{-}x}{\text{Zn}}_{x}\text{AsO}$. These are discussed in relation to existing experimental data on Zn-doped LaFeAsO. As expected, Zn occurs in a ${d}^{10}$ configuration in the alloy, similar to the pure Zn compound LaZnAsO. This is highly disruptive to the electronic structure of LaFeAsO near the Fermi energy, which is heavily derived from $\text{Fe}\text{ }d$ states. This favors localization and the formation of local moments on the Fe atoms near the Zn.