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• W2054676845 abstract "In this study we present results of electronic structure calculations for some iron oxide clusters of the form ${text{Fe}}_{n}{text{O}}_{m}$ on the basis of the $text{GGA}+U$ approximation. The cluster size ranged between 33 and 113 atoms corresponding to length scales between around $7text{ }text{AA{}}$ and $12text{ }text{AA{}}$ in diameter, respectively. Initial atomic configurations before relaxation were created by considering two different space groups corresponding to the cubic $Fdoverline{3}m$ and monoclinic $P2/c$ symmetries. The charge and the magnetization per atom were computed. In particular, the charge distribution of the cluster relaxed from cubic symmetry and containing 113 atoms reveals a well-defined periodic pattern of Fe pairs consistent with a partial charge-ordering scenario. Results evidence that the ground-state cohesive energy is smaller in the clusters originated from the $P2/c$ symmetry. This fact indicates that at least in the largest cluster, having more tendency to preserve the initial structure, the low-temperature monoclinic phase is energetically more stable. Clusters starting from monoclinic symmetry are characterized by an insulating state, whereas those optimized from cubic symmetry exhibit a very small electronic gap. Finally, radial and angular distribution functions reveal strong modifications of the starting crystalline structures after relaxation with a tendency of forming cagelike structures." @default.
• W2054676845 created "2016-06-24" @default.
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• W2054676845 date "2009-08-13" @default.
• W2054676845 modified "2023-09-26" @default.
• W2054676845 title "Structure and electronic properties of iron oxide clusters: A first-principles study" @default.
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• W2054676845 doi "https://doi.org/10.1103/physrevb.80.085107" @default.
• W2054676845 hasPublicationYear "2009" @default.
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