First-principle studies on the electronic structure of Fe3O4(110) surface |
| |
Authors: | Li Yan-li Yao Kai-lun and Liu Zu-li |
| |
Institution: | (1) Department of Physics, Huazhong University of Science and Technology, Wuhan, 430074, China;(2) International Center of Materials Physics, Chinese Academy of Sciences, Shenyang, 110015, China |
| |
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.
|
| |
Keywords: | density functional theory surface electron density of states magnetic properties |
本文献已被 万方数据 SpringerLink 等数据库收录! |
|