The electronic structure of a weakly correlated antiferromagnetic metal, SrCrO3: first-principles calculations
文献类型：期刊论文
| 作者 | Qian, YM ; Wang, GT ; Li, Z ; Jin, CQ ; Fang, Z |
| 刊名 | NEW JOURNAL OF PHYSICS
 |
| 出版日期 | 2011 |
| 卷号 | 13 |
| 关键词 | MOLECULAR-DYNAMICS MAGNETIC-STRUCTURE PSEUDOPOTENTIALS OXIDES CACRO3 |
| ISSN号 | 1367-2630 |
| 通讯作者 | Qian, YM (reprint author), Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. |
| 中文摘要 | On the basis of our idea of degree modulation, by using systematic first-principles calculations, we study the electronic structure and magnetic properties of SrCrO3. Our results suggest that SrCrO3 is a weakly correlated antiferromagnetic (AF) metal, a very rare situation in transition-metal oxides. Among various possible AF states, C-type spin ordering with a small amount of orbital polarization (the d(xy) orbital is more occupied than the d(yz/zx) orbital) is favored. The detailed understanding of the mechanism that stabilizes the C-type AF state is analyzed on the basis of the competition between itinerant Stoner instability and superexchange, and our results suggest that magnetic instability rather than lattice or charge instabilities plays an important role in this system. The experimentally observed c-axis compressed tetragonal distortion can be naturally explained with the C-type AF state. By using the LDA + U method to study this system, we show that the wrong ground state will be obtained if U is large. |
| 收录类别 | SCI |
| 资助信息 | NSF of China; 973 Program of China; International Science and Technology Cooperation Program of China |
| 语种 | 英语 |
| 公开日期 | 2013-09-23 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/45118]  |
| 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 | Qian, YM,Wang, GT,Li, Z,et al. The electronic structure of a weakly correlated antiferromagnetic metal, SrCrO3: first-principles calculations[J]. NEW JOURNAL OF PHYSICS,2011,13. |
| APA | Qian, YM,Wang, GT,Li, Z,Jin, CQ,&Fang, Z.(2011).The electronic structure of a weakly correlated antiferromagnetic metal, SrCrO3: first-principles calculations.NEW JOURNAL OF PHYSICS,13. |
| MLA | Qian, YM,et al."The electronic structure of a weakly correlated antiferromagnetic metal, SrCrO3: first-principles calculations".NEW JOURNAL OF PHYSICS 13(2011). |
入库方式： OAI收割
来源：物理研究所
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