Determination of superexchange interactions for the CuO$_2$ chains in LiCu$_2$O$_2$

TL;DR

This paper derives and analyzes a low-energy magnetic model for CuO$_2$ chains in LiCu$_2$O$_2$, linking superexchange interactions to observed spiral magnetism and ferroelectricity.

Contribution

It introduces a simplified Heisenberg model derived from ab-initio calculations, capturing the magnetic interactions in LiCu$_2$O$_2$ and explaining its spiral magnetic ground state.

Findings

Determined NN and NNN exchange interactions for LiCu$_2$O$_2$

Confirmed the spiral magnetic ground state matches experimental observations

Linked spiral magnetism to ferroelectricity via symmetry analysis

Abstract

Starting from \textit{ab-initio} calculations, we derive a five-band Hubbard model to describe the CuO$_2$ chains of LiCu$_2$O$_2$. This model is further simplified to a low-energy effective Heisenberg model with nearest-neighbor (NN) $J_1$, and next-nearest-neighbor (NNN) $J_2$ interactions, combining perturbation theory, exact diagonalization calculations and Density Matrix Renormalization Group results. For realistic parameters we find the corresponding values of these interactions. The obtained effective model is consistent with a spiral-magnetic ground state as experimentally observed. Using symmetry arguments, the spiral state is a sufficient condition for the ferroelectricity observed in the system.