We report first-principles supercell investigations of ${\text{LaFe}}_{1-x}{\text{Zn}}_x\text{AsO}$. 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 $\text{Fe}d$ states. This favors localization and the formation of local moments on the Fe atoms near the Zn.

• Received 12 October 2009

DOI:https://doi.org/10.1103/PhysRevB.80.214530