J.E. Arias

Unexpected Magnetism of Small Silver Clusters

The ground-state electronic and magnetic properties of small silver clusters Ag{sub n} (2{<=}n{<=}22) have been studied using a linear combination of atomic Gaussian-type orbitals within the density functional theory. The results show that the silver atoms, which are diamagnetic in a bulk environment, can be magnetic when they are grouped together in clusters. The Ag{sub 13} cluster with icosahedral symmetry has the highest magnetic moment per atom among the silver clusters studied. The cluster symmetry and the reduced coordination number specific to small clusters are revealed as a fundamental factor for the onset of magnetism.

Model potential nonlocal density functional calculations of small cobalt clusters, Con,n⩽5

Abstract The results of self-consistent nonlocal generalized gradient approximation (GGA) density functional calculations are reported for small cobalt clusters Co n (2⩽n⩽5) . An emphasis is made on a proper treatment of exchange and correlation effects. The enhancement of the magnetic moments as well as the bonding properties of these clusters are discussed in terms of the cluster size and symmetry. We compare some results from deMon–KS (D) module release 3.2 and the computational scheme of Sambe–Felton and Dunlap (SFD).

Evidence for magnetic clusters in Ba Co O 3

Magnetic properties of the transition metal oxide

Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations

\mathrm{Ba}\mathrm{Co}{\mathrm{O}}_{3}

Biomedical applications of small silver clusters

are analyzed on the basis of the experimental and theoretical literature available via ab inito calculations. These can be explained by assuming that the material is formed by noninteracting ferromagnetic clusters of about

Geometry optimization and electronic structure of BaCoO3

1.2\phantom{\rule{0.3em}{0ex}}\mathrm{nm}

Magnetic-dependent structure in eight-atom gold clusters

in diameter separated by about 3 diameters. Above about

Calculations of giant magnetoresistance in Fe/Cr trilayers using layer potentials determined from ab initio methods

50\phantom{\rule{0.3em}{0ex}}\mathrm{K}

Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method

, the so-called blocking temperature, superparamagnetic behavior of the magnetic clusters occurs and, above

Origin of the anomalous Slater-Pauling curve in cobalt-manganese alloy clusters

250\phantom{\rule{0.3em}{0ex}}\mathrm{K}