Collinear versus non-collinear magnetic order in Pd atomic clusters

TL;DR

This study theoretically investigates the magnetic configurations of small palladium clusters, finding ferromagnetic order generally preferred but noting the existence of competing antiferromagnetic and non-collinear states.

Contribution

It provides a comprehensive assessment of non-collinear spin arrangements in Pd clusters and compares their stability to bulk phases, highlighting insensitivity to computational parameters.

Findings

Ferromagnetic order is generally most stable in Pd clusters.

Antiferromagnetic and non-collinear states exist as competing isomers.

Stability of magnetic states is insensitive to computational choices.

Abstract

We present a thorough theoretical assessment of the stability of non-collinear spin arrangements in small palladium clusters. We generally find that ferromagnetic order is always preferred, but that antiferromagnetic and non-collinear configurations of different sorts exist and compete for the first excited isomers. We also show that the relative stability of all these states is rather insensitive to the choice of atomic configuration for the pseudopotential used and to the approximation taken for the exchange and correlation potential. This result stands in stark contrast with the situation found for the bulk phases of palladium.