First-Principles Investigation of A-B Intersite Charge Transfer and Correlated Electrical and Magnetic Properties in BiCu(3)Fe(4)O(12)
文献类型：期刊论文
| 作者 | Li HP ; Lv SH ; Liu XJ ; Meng JA |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2011 |
| 卷号 | 32期号:7页码:1235-1240 |
| 关键词 | ELECTRONIC-STRUCTURE WAVE METHOD PEROVSKITE MAGNETORESISTANCE LACU3MN4O12 |
| ISSN号 | 0192-8651 |
| 通讯作者 | meng ja |
| 中文摘要 | first-principles calculations using the augmented plane wave plus local orbitals method, as implemented in the wien2k code, have been carried out to study the a-b intersite charge transfer and the correlated electrical and magnetic properties of the perovskite bicu(3)fe(4)o(12), especially as regards the charge transfer. the results indicate that the charge transfer between a-site cu and b-site fe is by way of o 2p orbitals, and during this process orbital hybridization plays an important role. more importantly, the charge transfer is of 3d(9) + 4d(5)l(0.75) -> 3d(9)l + 4d(5) type (here l denotes an oxygen hole or a ligand hole). during this process, the magnetic interaction experiences a transition from cu-fe ferrimagnetic coupling to g-type antiferromagnetic coupling within b-site fe with paramagnetic cu(3+). as to electrical property, it undergoes a metal to insulator transition. all our calculated results are consistent with the available experimental results. (c) 2010 wiley periodicals, inc. j comput chem 32: 1235-1240, 2011 |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| 公开日期 | 2012-06-11 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/44653]  |
| 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,Liu XJ,et al. First-Principles Investigation of A-B Intersite Charge Transfer and Correlated Electrical and Magnetic Properties in BiCu(3)Fe(4)O(12)[J]. journal of computational chemistry,2011,32(7):1235-1240. |
| APA | Li HP,Lv SH,Liu XJ,&Meng JA.(2011).First-Principles Investigation of A-B Intersite Charge Transfer and Correlated Electrical and Magnetic Properties in BiCu(3)Fe(4)O(12).journal of computational chemistry,32(7),1235-1240. |
| MLA | Li HP,et al."First-Principles Investigation of A-B Intersite Charge Transfer and Correlated Electrical and Magnetic Properties in BiCu(3)Fe(4)O(12)".journal of computational chemistry 32.7(2011):1235-1240. |
入库方式： OAI收割
来源：长春应用化学研究所
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