publication . Article . Other literature type . 2012

Surface properties of clean and Au or Pd covered hematite (α-Fe2O3) (0001)

Kiejna, Adam; Pabisiak, Tomasz;
Restricted
  • Published: 25 Jan 2012 Journal: Journal of Physics: Condensed Matter, volume 24, page 95,003 (issn: 0953-8984, eissn: 1361-648X, Copyright policy)
  • Publisher: IOP Publishing
Abstract
The structure and electronic properties of different terminations of the α-Fe2O3(0001) surface were studied with spin-polarized density functional theory (DFT) and the DFT + U method accounting for the effect of strong on-site Coulomb correlations. The results for lattice relaxation, electronic and magnetic properties are presented and discussed. Though the DFT and DFT + U methods provide qualitatively very similar surface geometries they differ very much in the prediction of the electronic and magnetic properties, and the surface energetics of the clean α-Fe2O3(0001). The most stable single iron terminated (0001) surface and the oxygen-rich termination were cho...
Subjects
Medical Subject Headings: inorganic chemicals
free text keywords: General Materials Science, Condensed Matter Physics, Density functional theory, Chemistry, Adsorption, Atom, Crystallography, Oxygen, chemistry.chemical_element, Binding energy, Electronic properties, Computational chemistry, Hematite, visual_art.visual_art_medium, visual_art, Lattice (order)
Funded by
EC| HPC-EUROPA2
Project
HPC-EUROPA2
Pan-European Research infrastructure on High Performance Computing for 21st century Science
  • Funder: European Commission (EC)
  • Project Code: 228398
  • Funding stream: FP7 | SP4 | INFRA
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publication . Article . Other literature type . 2012

Surface properties of clean and Au or Pd covered hematite (α-Fe2O3) (0001)

Kiejna, Adam; Pabisiak, Tomasz;