Orbital ordering in Cs2AgF4 from first principles
文献类型：期刊论文
| 作者 | Hao XF ; Xu YH ; Wu ZJ ; Zhou DF ; Liu XJ ; Meng J |
| 刊名 | physical review b
 |
| 出版日期 | 2007 |
| 卷号 | 76期号:5页码:文献编号：054426 |
| 关键词 | DENSITY-FUNCTIONAL THEORY MAGNETIC-PROPERTIES |
| ISSN号 | 1098-0121 |
| 通讯作者 | meng j |
| 中文摘要 | first-principles calculations using the augmented plane wave plus local orbital method, as implemented in the wien2k code, have been used to investigate the structural, electronic, and magnetic properties of the layered perovskite cs2agf4. our calculations indicate that an orthorhombic ground state for cs2agf4 is energetically favored over tetragonal. we also find that cs2agf4 should be a strong two-dimensional ferromagnet, with very weak antiferromagnetic coupling between the layers, in agreement with the experiment. more importantly, an antiferrodistortive ordering of z(2)-x(2) and z(2)-y(2) orbitals is inferred from the density of states and from a spin density isosurface analysis. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000249155100097 |
| 公开日期 | 2010-07-13 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/14245]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Hao XF,Xu YH,Wu ZJ,et al. Orbital ordering in Cs2AgF4 from first principles[J]. physical review b,2007,76(5):文献编号：054426. |
| APA | Hao XF,Xu YH,Wu ZJ,Zhou DF,Liu XJ,&Meng J.(2007).Orbital ordering in Cs2AgF4 from first principles.physical review b,76(5),文献编号：054426. |
| MLA | Hao XF,et al."Orbital ordering in Cs2AgF4 from first principles".physical review b 76.5(2007):文献编号：054426. |
入库方式： OAI收割
来源：长春应用化学研究所
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