First-principles investigation of magnetic coupling mechanism in A-site-ordered perovskite CaFe3Ti4O12
文献类型：期刊论文
| 作者 | Li HP ; Lv SH ; Han L ; Xia YJ ; Liu XJ ; Meng J |
| 刊名 | computational materials science
 |
| 出版日期 | 2012 |
| 卷号 | 53期号:1页码:329-332 |
| 关键词 | CHARGE-TRANSFER WAVE METHOD CU SPINS MAGNETORESISTANCE STATE SR2+ CA2+ PB2+ |
| ISSN号 | 0927-0256 |
| 通讯作者 | liu xj |
| 中文摘要 | we have investigated the electronic and magnetic properties of a-site-ordered perovskite cafe3ti4o12 using first-principles calculations. our calculated results indicate that cafe3ti4o12 is mechanically stable and it is an antiferromagnetic insulator. similar to its isostructural perovskite cacu3ti4o12, the primary magnetic coupling mechanism in cafe3ti4o12 is ascribed to the fe-o-ti-o-fe superexchange interaction. from this fact we can clearly see that the empty 3d orbitals play an important role to realize the superexchange interaction. moreover, comparing cafe3ti4o12 and cacu3ti4o12 in some details, we find that fe (cu)-o bond distance is one of the important parameters to determine the antiferromagnetic strength within this superexchange interaction. (c) 2011 elsevier b. v. all rights reserved. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000300722900044 |
| 公开日期 | 2013-06-08 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/48345]  |
| 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 | Li HP,Lv SH,Han L,et al. First-principles investigation of magnetic coupling mechanism in A-site-ordered perovskite CaFe3Ti4O12[J]. computational materials science,2012,53(1):329-332. |
| APA | Li HP,Lv SH,Han L,Xia YJ,Liu XJ,&Meng J.(2012).First-principles investigation of magnetic coupling mechanism in A-site-ordered perovskite CaFe3Ti4O12.computational materials science,53(1),329-332. |
| MLA | Li HP,et al."First-principles investigation of magnetic coupling mechanism in A-site-ordered perovskite CaFe3Ti4O12".computational materials science 53.1(2012):329-332. |
入库方式： OAI收割
来源：长春应用化学研究所
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