First-principles investigation of the effect of pressure on BaFe2As2
文献类型：期刊论文
| 作者 | Xie, WH ; Bao, ML ; Zhao, ZJ ; Liu, BG |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2009 |
| 卷号 | 79期号:11 |
| 关键词 | NODELESS SUPERCONDUCTING GAPS |
| ISSN号 | 1098-0121 |
| 通讯作者 | Xie, WH: E China Normal Univ, Dept Phys, Shanghai 200062, Peoples R China. |
| 中文摘要 | On the experimental side, BaFe2As2 without doping has been made superconducting by applying appropriate pressure (2-6 GPa). Here, we use a full-potential linearized augmented plane-wave method within the density-functional theory to investigate the effect of pressure on its crystal structure, magnetic order, and electronic structure. Our calculations show that the striped antiferromagnetic order observed in experiment is stable against pressure up to 13 GPa. Calculated antiferromagnetic lattice parameters are in good agreements with experimental data, while calculations with nonmagnetic state underestimate Fe-As bond length and c-axis lattice constant. The effects of pressure on crystal structure and electronic structure are investigated for both the antiferromagnetic state and the nonmagnetic one. We find that the compressibility of the antiferromagnetic state is quite isotropic up to about 6.4 GPa. With increasing pressure, the FeAs4 tetrahedra are hardly distorted. We observe a transition of Fermi-surface topology in the striped antiferromagnetic state when the compression of volume is beyond 8% (or pressure 6 GPa), which corresponds to a large change in c/a ratio. These first-principles results should be useful to understand the antiferromagnetism and electronic states in the FeAs-based materials and may have some useful implications to the superconductivity. |
| 收录类别 | SCI |
| 资助信息 | Nature Science Foundation of China [10704024, 10774180, 10874232]; Shanghai Rising-Star Program [08QA14026]; Chinese Academy of Sciences [KJCX2. YW.W09-5] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38235]  |
| 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 | Xie, WH,Bao, ML,Zhao, ZJ,et al. First-principles investigation of the effect of pressure on BaFe2As2[J]. PHYSICAL REVIEW B,2009,79(11). |
| APA | Xie, WH,Bao, ML,Zhao, ZJ,&Liu, BG.(2009).First-principles investigation of the effect of pressure on BaFe2As2.PHYSICAL REVIEW B,79(11). |
| MLA | Xie, WH,et al."First-principles investigation of the effect of pressure on BaFe2As2".PHYSICAL REVIEW B 79.11(2009). |
入库方式： OAI收割
来源：物理研究所
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