Electronic and spin dynamics in the insulating iron pnictide NaFe$_{0.5}$Cu$_{0.5}$As

TL;DR

This study provides a comprehensive theoretical analysis of the insulating behavior and spin dynamics in NaFe$_{0.5}$Cu$_{0.5}$As, highlighting its unique orbital and magnetic properties within the iron pnictide family.

Contribution

It offers the first detailed theoretical characterization of the insulating state and spin interactions in NaFe$_{0.5}$Cu$_{0.5}$As, including models for spin and orbital dynamics.

Findings

Identification of a quasi-1D $S=5/2$ Heisenberg model for Fe spins.

Revelation of orbital-dependent Hund's coupling affecting charge transfer.

Analysis of factors influencing the small charge-transfer gap.

Abstract

NaFe$_{0.5}$Cu$_{0.5}$As represents a rare exception in the metallic iron pnictide family, in which a small insulating gap is opened. Based on first-principles study, we provide a comprehensive theoretical characterization of this insulating compound. The Fe$^{3+} $spin degree of freedom is quantified as a quasi-1D $S=\frac{5}{2}$ Heisenberg model. The itinerant As hole state is downfolded to a $p_{xy}$-orbital hopping model on a square lattice. A unique orbital-dependent Hund's coupling between the spin and the hole is revealed. Several important material properties are analyzed, including (a) factors affecting the small $p-d$ charge-transfer gap; (b) role of the extra interchain Fe; and (c) the quasi-1D spin excitation in the Fe chains. The experimental manifestations of these properties are discussed.