Noncollinear magnetic order in the six-atom Mn cluster

Abstract

We report ab initio calculations of the structures, binding energies, and magnetic moments of the lowest-energy isomers of the cluster Mn6 that were performed using SIESTA, a density-functional method that employs linear combinations of pseudoatomic orbitals as basis sets, nonlocal norm-conserving pseudopotentials, and the local spin-density approximation for exchange and correlation. Our results predict that ground-state Mn6 has a noncollinear magnetic configuration.