Oxygen adsorption on the clean and O-precovered Fe (110) and (100) surfaces

Autor(en)

Piotr Blonski, Adam Kiejna, Juergen Hafner

Abstrakt

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(en)

Computergestützte Materialphysik

Externe Organisation(en)

Uniwersytet Wrocławski

Journal

Journal of Physics: Condensed Matter

Band

19

Anzahl der Seiten

8

ISSN

0953-8984

DOI

https://doi.org/10.1088/0953-8984/19/9/096011

Publikationsdatum

2007

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/cc283d29-e86a-4fec-8d9e-14b63ea31ac3