Surface properties of the (001) surface of cubic BaMnO(3): A density functional theory study
文献类型：期刊论文
| 作者 | N. Li ; K. L. Yao ; G. Y. Gao ; L. Zhu ; Y. Y. Wu |
| 刊名 | Journal of Applied Physics
 |
| 出版日期 | 2010 |
| 卷号 | 107期号:12 |
| 关键词 | electron heterostructures srtio3(001) scattering batio3 system oxide |
| ISSN号 | 0021-8979 |
| 中文摘要 | We have theoretically investigated surface properties of the (001) surface in cubic barium manganese (BaMnO(3)) by the full-potential linear augmented plane wave methods within the local spin-density approximation. We present and discuss the electronic properties of the (001) surface of cubic BaMnO(3) with BaO- and MnO(2)-terminations. Surface structure, Mulliken effective atomic charges, surface energies and stability, band structure, and partial density of states have been obtained. For the BaO-terminated surface, we find that all layer atoms relax inward (toward the central layer), while for the MnO(2)-terminated surface all layer atoms relax outward (toward the vacuum). The largest relaxations emerge on the first-layer atoms on the two terminations. The surface rumpling of the BaO-terminated is much larger than that of the MnO(2)-terminated surface. Based on the results of the calculated surface energies and stability, we obtain that only the BaO-terminated surface can exist in the (001) surface of cubic BaMnO(3). From the analysis of their band structure, we can see that the BaO-terminated surface has obvious half-metallic character, compared with the bulk materials and the MnO(2)-terminated surface. (C) 2010 American Institute of Physics. [doi:10.1063/1.3410797] |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31225]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | N. Li,K. L. Yao,G. Y. Gao,et al. Surface properties of the (001) surface of cubic BaMnO(3): A density functional theory study[J]. Journal of Applied Physics,2010,107(12). |
| APA | N. Li,K. L. Yao,G. Y. Gao,L. Zhu,&Y. Y. Wu.(2010).Surface properties of the (001) surface of cubic BaMnO(3): A density functional theory study.Journal of Applied Physics,107(12). |
| MLA | N. Li,et al."Surface properties of the (001) surface of cubic BaMnO(3): A density functional theory study".Journal of Applied Physics 107.12(2010). |
入库方式： OAI收割
来源：金属研究所
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