Collinear versus non-collinear magnetic order in Pd atomic clusters: ab-initio calculations

TL;DR

This study uses ab-initio calculations to analyze the magnetic order in small palladium clusters, finding ferromagnetic ground states with competing non-collinear and antiferromagnetic excited states, and demonstrating the robustness of these results across computational methods.

Contribution

It provides a comprehensive theoretical assessment of magnetic configurations in Pd clusters, highlighting the stability and transferability of computational approaches for these nanoscale systems.

Findings

Ferromagnetic order is generally preferred in Pd clusters.

Non-collinear and antiferromagnetic states exist and compete with the ground state.

Results are robust against different pseudopotentials and exchange-correlation approximations.

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 ground state is insensitive to the choice of atomic configuration for the pseudopotential used and to the approximation taken for the exchange and correlation potential. Moreover, the existence and relative stability of the different excited configurations also depends weakly on the approximations employed. These results provide strong evidence on the transferability of pseudopotential and exchange and correlation functionals for palladium clusters as opposed to the situation found for the bulk phases of palladium.