A combined DFT/LEED-approach for complex oxide surface structure determination: Fe3O4(001)
2008 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 602, no 7, 1299-1305 p.Article in journal (Refereed) Published
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.
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)
IdentifiersURN: urn:nbn:se:kth:diva-36436DOI: 10.1016/j.susc.2008.01.006ISI: 000255302600002ScopusID: 2-s2.0-41049095981OAI: oai:DiVA.org:kth-36436DiVA: diva2:430791
QC 201107122011-07-122011-07-122011-07-12Bibliographically approved