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Correlations between magnetic properties and bond formation in Rh-MgO(001)
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
2007 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 601, no 5, 1218-1230 p.Article in journal (Refereed) Published
Abstract [en]

We present the results of first principles calculations for the magnetism of Rh adlayers on MgO(001), 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(001) system is most likely to be found experimentally at reduced coverages and at low temperatures.

Place, publisher, year, edition, pages
2007. Vol. 601, no 5, 1218-1230 p.
Keyword [en]
density functional calculations, electron density, excitation spectra calculations, adhesion, magnetic phenomena (cyclotron resonance, phase transitions, etc.), rhodium, magnesium oxides, adatoms, magnetic films, transition-metal monolayers, brillouin-zone integrations, augmented-wave method, electronic-structure, 4d ferromagnetism, rhodium clusters, epitaxial-films, rh monolayers, total-energy, thin-films
URN: urn:nbn:se:kth:diva-16469DOI: 10.1016/j.susc.2006.12.061ISI: 000245065100008OAI: diva2:334511
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Hermansson, Kersti
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