Magnetic ground state of coupled edge-sharing CuO_2 spin-chains

TL;DR

This study uses density functional theory to analyze the magnetic ground state of edge-sharing CuO_2 spin-chains, revealing doping-dependent magnetic order and quantifying exchange interactions.

Contribution

It provides new insights into the magnetic ground state of CuO_2 spin-chains, incorporating onsite interactions and interchain coupling effects.

Findings

Magnetic order varies strongly with doping levels.

Quantified the competing exchange interactions.

Identified the ground state magnetic structure as a function of chain filling.

Abstract

By means of density functional theory, we investigate the magnetic ground state of edge-sharing CuO_2 spin-chains, as found in the (La,Ca,Sr)_14Cu_24O_41system, for instance. Our data rely on spin-polarized electronic structure calculations including onsite interaction (LDA+U) and an effective model for the interchain coupling. Strong doping dependence of the magnetic order is characteristic for edge-sharing CuO_2 spin-chains. We determine the ground state magnetic structure as function of the spin-chain filling and quantify the competing exchange interactions.