Oxygen adsorption on the clean and O-precovered Fe (110) and (100) surfaces
- Author(s)
- Piotr Blonski, Adam Kiejna, Juergen Hafner
- Abstract
The fundamental aspects of ab-initio simulations of materials properties and of processes in materials based on density-functional theory, and their implementation at various levels of theory in the Vienna ab-initio simulation package are reviewed. The state-of-the-art is illustrated at selected examples, chosen from nanostructured materials, quasicrystals, surface science and catalysis. Finally a brief outlook is given on current developments attempting to make post-DFT approaches applicable to materials-science problems. © 2007 Elsevier B.V. All rights reserved
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- University of Wrocław
- Journal
- Journal of Physics: Condensed Matter
- Volume
- 19
- No. of pages
- 8
- ISSN
- 0953-8984
- DOI
- https://doi.org/10.1088/0953-8984/19/9/096011
- Publication date
- 2007
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103015 Condensed matter
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/oxygen-adsorption-on-the-clean-and-oprecovered-fe-110-and-100-surfaces(cc283d29-e86a-4fec-8d9e-14b63ea31ac3).html