Charge ordered state and structural distortions in Fe2OBO3
文献类型：期刊论文
| 作者 | Chen, Z ; Ma, C ; Song, YJ ; Yang, HX ; Tian, HF ; Li, JQ |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2012 |
| 卷号 | 86期号:4 |
| 关键词 | BOND-VALENCE PARAMETERS EDGE FINE-STRUCTURES VERWEY TRANSITION SPECTROSCOPY OXIDES MAGNETITE |
| ISSN号 | 1098-0121 |
| 通讯作者 | Li, JQ: Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. |
| 中文摘要 | Electronic structural features of the charge ordered (CO) state in Fe2OBO3 have been theoretically calculated by using the ab initio method and analyzed in comparison with the experimental results of electron energy-loss spectroscopy (EELS). Structural relaxations using GGA + U reveal that the CO structure has a supercell of 2a x b x c with the CO modulation along the a-axis direction. The theoretical investigations suggest that both lattice distortions and electrostatic repulsion are essentially important for understanding the properties of the CO state in the present system. This conclusion is also supported by the agreement between experimental and theoretical data for the O-K and Fe-L-2,L-3 edges in the electron energy-loss spectra. Moreover, both bond-valencesum and spectral analysis demonstrate that the CO state adopts a quasi-ionic nature in Fe2OBO3. |
| 收录类别 | SCI |
| 资助信息 | National Science Foundation of China [10874227, 90922001, 10874214, 11004229, 10904166]; Knowledge Innovation Project of the Chinese Academy of Sciences; 973 projects of the Ministry of Science and Technology of China |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/34685]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Chen, Z,Ma, C,Song, YJ,et al. Charge ordered state and structural distortions in Fe2OBO3[J]. PHYSICAL REVIEW B,2012,86(4). |
| APA | Chen, Z,Ma, C,Song, YJ,Yang, HX,Tian, HF,&Li, JQ.(2012).Charge ordered state and structural distortions in Fe2OBO3.PHYSICAL REVIEW B,86(4). |
| MLA | Chen, Z,et al."Charge ordered state and structural distortions in Fe2OBO3".PHYSICAL REVIEW B 86.4(2012). |
入库方式： OAI收割
来源：物理研究所
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