Fragile magnetic ground state and metal-insulator transitions in CaCrO(3): The first-principles calculations
文献类型：期刊论文
| 作者 | H. M. Liu ; C. Zhu ; C. Y. Ma ; S. Dong ; J. M. Liu |
| 刊名 | Journal of Applied Physics
 |
| 出版日期 | 2011 |
| 卷号 | 110期号:7 |
| ISSN号 | 0021-8979 |
| 关键词 | augmented-wave method srcro3 oxides spin |
| 中文摘要 | So far available experimental data on the magnetic ground state and transport behaviors of CaCrO(3) are conflicting, suggesting that the electronic structure may be fragile against intrinsic or external perturbations. In this work we perform full-scale first principles calculations on the magnetic ground state and electronic structure of CaCrO(3). It is revealed that the electronic structure and spin order are sensitive to the on-site Coulomb interaction and lattice distortion. The magnetic ground state is of the marginal stability, close to the boundary between various antiferromagnetically ordered phases. A crossing over the magnetic boundaries and associated metal-insulator transitions can be allowed by even weak lattice distortion (compressive strain) on the ab plane. The numerical results suggest that the on-site Coulomb interaction and lattice distortion represent two major ingredients of physics to determine the magnetic ground state, thus reasonably interpreting the scattered experimental data on the spin order and transport behaviors for CaCrO(3). (C) 2011 American Institute of Physics. [doi:10.1063/1.3642987] |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30527]  |
| 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 | H. M. Liu,C. Zhu,C. Y. Ma,et al. Fragile magnetic ground state and metal-insulator transitions in CaCrO(3): The first-principles calculations[J]. Journal of Applied Physics,2011,110(7). |
| APA | H. M. Liu,C. Zhu,C. Y. Ma,S. Dong,&J. M. Liu.(2011).Fragile magnetic ground state and metal-insulator transitions in CaCrO(3): The first-principles calculations.Journal of Applied Physics,110(7). |
| MLA | H. M. Liu,et al."Fragile magnetic ground state and metal-insulator transitions in CaCrO(3): The first-principles calculations".Journal of Applied Physics 110.7(2011). |
入库方式： OAI收割
来源：金属研究所
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