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Correlations between magnetic properties and bond formation in Rh-MgO(0 0 1)
Linköpings universitet, Tekniska högskolan. Linköpings universitet, Institutionen för fysik, kemi och biologi.
Materials Chemistry, The Ångström Laboratory, Box 538, SE-751 21 Uppsala, Sweden, Laboratory for Computational and Applied Chemistry, Department of Chemistry, Kasetsart University, Bangkok, 10900, Thailand.
Materials Chemistry, The Ångström Laboratory, Box 538, SE-751 21 Uppsala, Sweden.
2007 (engelsk)Inngår i: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 601, nr 5, s. 1218-1230Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We present the results of first principles calculations for the magnetism of Rh adlayers on MgO(0 0 1), at three different adsorption sites and three different coverages, corresponding to 1, 1/2 and 1/8 monolayers. Finite magnetization is found in all cases except that of one Rh monolayer above the oxygen site, which is also the most stable. We examine how the magnetization changes as a function of the Rh-surface distance and relate this to changes in the real-space charge density and in the density of states (DOS) as the Rh adlayer interacts with the surface. We find that increasing either the Rh-Rh interaction strength or the Rh-surface interaction strength leads to reduced magnetization, while increasing the former drives a crossover from localized (atomic) to itinerant magnetism. Neither the magnetic transition itself, nor the localized-to-itinerant magnetism crossover, is found to be directly related to the formation of Rh-surface bonds. From a practical point of view, we predict that magnetism in the Rh-MgO(0 0 1) system is most likely to be found experimentally at reduced coverages and at low temperatures. © 2006 Elsevier B.V. All rights reserved.

sted, utgiver, år, opplag, sider
2007. Vol. 601, nr 5, s. 1218-1230
Emneord [en]
Adatoms, Adhesion, Density functional calculations, Electron density, Excitation spectra calculations, Magnesium oxides, Magnetic films, Magnetic phenomena (cyclotron resonance, phase transitions, etc.), Rhodium
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URN: urn:nbn:se:liu:diva-49963DOI: 10.1016/j.susc.2006.12.061OAI: oai:DiVA.org:liu-49963DiVA, id: diva2:270859
Tilgjengelig fra: 2009-10-11 Laget: 2009-10-11 Sist oppdatert: 2017-12-12

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