First-principle studies on the electronic structure of Fe3O4(110) surface View Full Text


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Article Info

DATE

2007-03

AUTHORS

Yan-li Li, Kai-lun Yao, Zu-li Liu

ABSTRACT

The first-principle was employed to study the six possible models for the Fe3O4(110) surface, namely the AB-terminated surface (AB model), the AB-terminated with FeA vacancy (AB-FeA vac model), the AB-terminated with FeB vacancy (AB-FeB vac model), the B-terminated surface (B model), the B-terminated surface with FeB vacancy (B-FeB vac model) and the B-terminated surface with O vacancy (B-O vac model). The stability, the electronic structure and the magnetic properties of the six surface models were also calculated. The results predict that the B-O vac model is more stable than other types of surface models. The half-metallic property remain in the AB and B models, while the other four surface models exhibit metallic properties. At the same time, the AB, AB-FeA vac, AB-FeB vac, B and the B-FeB vac models have ferrimagnetic properties, while the B-O vac model has antiferromagnetic property. More... »

PAGES

76-80

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11467-007-0008-5

DOI

http://dx.doi.org/10.1007/s11467-007-0008-5

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1029673526


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