First-Principle Investigation of Magnetic Coupling Mechanism in Hypothesized A-Site-Ordered Perovskite YMn3Sc4O12
文献类型：期刊论文
| 作者 | Li HP ; Lv SH ; Bai YJ ; Xia YJ ; Liu XJ ; Meng J |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2012 |
| 卷号 | 33期号:1页码:82-87 |
| 关键词 | INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD CHARGE-TRANSFER BASIS-SET CU SPINS MAGNETORESISTANCE METALS OXIDE PB2+ |
| ISSN号 | 0192-8651 |
| 通讯作者 | li hp |
| 中文摘要 | we have systematically investigated the electronic and magnetic properties of hypothesized a-site-ordered perovskite ymn3sc4o12 using first-principle calculation based on the density functional theory. our calculated results predict that ymn3sc4o12 is both thermodynamically and mechanically stable and its ground state is antiferromagnetic insulator. the mn3+ is in the high-spin state. more importantly, by comparison to ymn3al4o12, we point out that the empty sc 3d orbital provides the mn-o-sc-o-mn superexchange interaction, which is similar to its isostructural perovskite cacu3ti4o12, and enhances the antiferromagnetic interaction between mn ions. from these calculations, we can clearly see that the empty 3d orbital plays an important role to realize superexchange interaction. (c) 2011 wiley periodicals, inc. j comput chem 33: 82-87, 2012 |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000297852200010 |
| 公开日期 | 2013-06-09 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/48406]  |
| 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,Bai YJ,et al. First-Principle Investigation of Magnetic Coupling Mechanism in Hypothesized A-Site-Ordered Perovskite YMn3Sc4O12[J]. journal of computational chemistry,2012,33(1):82-87. |
| APA | Li HP,Lv SH,Bai YJ,Xia YJ,Liu XJ,&Meng J.(2012).First-Principle Investigation of Magnetic Coupling Mechanism in Hypothesized A-Site-Ordered Perovskite YMn3Sc4O12.journal of computational chemistry,33(1),82-87. |
| MLA | Li HP,et al."First-Principle Investigation of Magnetic Coupling Mechanism in Hypothesized A-Site-Ordered Perovskite YMn3Sc4O12".journal of computational chemistry 33.1(2012):82-87. |
入库方式： OAI收割
来源：长春应用化学研究所
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