Magnetic state and exchange interaction in GdScGe: Ab initio study
文献类型：会议论文
| 作者 | Liu, X. B.; Altounian, Z.; Han, Xianghua; Poudyal, Narayan; Liu, J. Ping |
| 出版日期 | 2013 |
| 会议日期 | JAN 14-18, 2013 |
| 关键词 | HUBBARD-U |
| 卷号 | 113 |
| 期号 | 17 |
| DOI | 10.1063/1.4793604 |
| 英文摘要 | The electronic structure and magnetic properties for GdScGe system have been studied via a first-principles density functional calculation. The energy band structure has been calculated in a generalized gradient approximation, plus Hubbard U approach. For Gd atoms, seven spin-up 4f bands are fully occupied and situated at the bottom of Ge 4s-like states, while the spin-down 4f hole levels are completely unoccupied and well above the Fermi level. The calculated magnetic moment is 7.6 mu B per formula unit and is not sensitive to the change of the unit cell volume. The exchange interaction increases with decreasing unit cell volume, which results in a pressure induced enhancement of the Curie temperature (T-C). T-C increases from about 345K to 410K as external pressure increases from 0 to 18GPa. With the experimental lattice constants, the calculated T-C is 353K, which is in good agreement with the experimental value (T-C(exp) = 349K). (C) 2013 American Institute of Physics. |
| 学科主题 | Physics |
| ISSN号 | 0021-8979 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/23612]  |
| 专题 | 会议专题 会议专题_会议论文 |
| 推荐引用方式 GB/T 7714 | Liu, X. B.,Altounian, Z.,Han, Xianghua,et al. Magnetic state and exchange interaction in GdScGe: Ab initio study[C]. 见:. JAN 14-18, 2013. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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