Structure and stability of the low-index surfaces of Fe3 Si: Ab initio density functional investigations

Autor(en)

Juergen Hafner, Daniel Spisak

Abstrakt

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(en)

Computergestützte Materialphysik

Journal

Physical Review B

Band

75

Anzahl der Seiten

10

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.75.195411

Publikationsdatum

2007

Peer-reviewed

Ja

ÖFOS 2012

1030 Physik, Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/765f593b-05b4-445c-88e0-ff4dd165301e