Change search
ReferencesLink to record
Permanent link

Direct link
A combined DFT/LEED-approach for complex oxide surface structure determination: Fe3O4(001)
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Theory of Materials.
Show others and affiliations
2008 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 602, no 7, 1299-1305 p.Article in journal (Refereed) Published
Abstract [en]

A combination of density functional theory (DFT) calculations and low energy electron diffraction (LEED) analysis is used to determine the surface structure of Fe3O4 0 00). We find that the surface is rich in oxygen and the observed (root 2- x root 2-)R45 degrees reconstruction is a result of a Jahn-Teller distortion as established by recent DFT-calculations [R. Pentcheva, F. Wendler, H.L. Meyerheim, W. Moritz, N. Jedrecy, M. Scheffler, Phys. Rev. Lett. 94 (2005) 126101]. The corresponding Pendry reliability factor is 0.34. Furthermore, we investigate the influence of the preparation conditions (temperature, oxygen pressure) on the LEED intensities of natural and synthetic samples. The electron scattering phase shifts used in the analysis of the LEED spectra are derived from two methods, one based on the DFT electron densities and another employing an overlap of atomic potentials with optimized muffin-tin radii. Both approaches lead to similar results.

Place, publisher, year, edition, pages
2008. Vol. 602, no 7, 1299-1305 p.
Keyword [en]
iron oxide, magnetite, Fe3O4 (001), low index single crystal surfaces, surface reconstruction and relaxation, agnetic surfaces, density functional theory (DFT), low energy electron diffraction (LEED)
URN: urn:nbn:se:kth:diva-36436DOI: 10.1016/j.susc.2008.01.006ISI: 000255302600002ScopusID: 2-s2.0-41049095981OAI: diva2:430791
QC 20110712Available from: 2011-07-12 Created: 2011-07-12 Last updated: 2011-07-12Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Rundgren, John
By organisation
Theory of Materials
In the same journal
Surface Science

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 52 hits
ReferencesLink to record
Permanent link

Direct link