Three dimensional magnetism and coupling to conduction electrons in PdCrO2

TL;DR

This study uses density functional calculations to explore the three-dimensional magnetic interactions and electron coupling in PdCrO2, revealing its complex frustrated antiferromagnetic behavior and significant conduction electron interactions.

Contribution

It provides the first detailed computational analysis of the electronic structure and magnetic interactions in PdCrO2, highlighting its 3D frustration and electron-magnetic coupling.

Findings

PdCrO2 exhibits substantial magnetic interactions along the c-axis and beyond nearest neighbors.

The material is identified as a 3D frustrated antiferromagnet.

There is significant coupling between Cr magnetic moments and Pd conduction electrons.

Abstract

We report density functional calculations addressing the electronic structure and magnetic properties of delafossite PdCrO2. We find substantial magnetic interactions in the c-axis direction as well as beyond first nearest neighbors in-plane, so that PdCrO2 is a 3D frustrated antiferromagnet. We also find substantial coupling between the Cr moments and the Pd derived conduction electrons.