Structure and stability of the low-index surfaces of Fe3 Si: Ab initio density functional investigations
- Author(s)
- Juergen Hafner, Daniel Spisak
- Abstract
We present a detailed ab initio density functional study of the composition, structure, and stability of the low-index surfaces of D 03 -type Fe3 Si. For the ferromagnetic low-temperature phase, we predict a general tendency toward a Si enrichment of the surface, in agreement with experiment. We show that the observed surface phase transitions are strongly coupled to the magnetic phase transition in the bulk. Quite strong structural relaxation effects are predicted for the more open (100) and (111) surfaces. © 2007 The American Physical Society.
- Organisation(s)
- Computational Materials Physics
- Journal
- Physical Review B
- Volume
- 75
- No. of pages
- 10
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.75.195411
- Publication date
- 2007
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 1030 Physics, Astronomy
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/765f593b-05b4-445c-88e0-ff4dd165301e