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

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.

5 pages, 4 figures

References in corpus (5)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Structure and Magnetism of Neutral and Anionic Palladium Clusters
• Magnetism in Atomic-Sized Palladium Contacts and Nanowires
• Noncollinear magnetic ordering in small Chromium Clusters

Cited by in corpus (2)

• Magnetic anisotropies of late transition metal atomic clusters
• Structure, stability, and mobility of small Pd clusters on the stoichiometric and defective TiO${}_2$ (110) surfaces