基于密度泛函理论的第一性原理平面波赝势方法,计算了F掺杂立方相BaTiO3的稳定性、电子结构和磁性.结果表明F掺杂BaTiO3体系结构稳定,掺杂体系的磁耦合作用与F原子间距密切相关.当F原子间距为0.6468nm时具有很强的铁磁耦合作用,其磁性机制可归结为未配对的Ti 3d电子自旋极化,且一个F原子替代产生1.0μB磁矩.当F原子间距为0.4933 nm时为反铁磁耦合,而间距大于0.7511 nm时为顺磁态.由于F掺杂立方相的BaTiO3可以获得比较好的铁磁性而且其稳定性很高,故有望在自旋电子器件方面发挥重要的作用.
参考文献
| [1] | Pan H;Yi JB;Shen L;Wu RQ;Yang JH;Lin JY;Feng YP;Ding J;Van LH;Yin JH .Room-temperature ferromagnetism in carbon-doped ZnO[J].Physical review letters,2007(12):127201-1-127201-4-0. |
| [2] | 梁培,马新国.Cu-N共掺杂ZnO体系的稳定性,电子结构和磁性的第一性原理研究[J].人工晶体学报,2010(04):1067-1071. |
| [3] | Xingyi Tan;Changle Chen;Kexin Jin .Room-temperature ferromagnetism in nitrogen-doped BaTiO_3[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,2011(34):L311-L313. |
| [4] | Kamihara Y;Watanabe T;Hirano M;Hosono H .Iron-based layered superconductor La[O1-xFx]FeAs (x=0.05-0.12) with T-c=26 K[J].Journal of the American Chemical Society,2008(11):3296-3297. |
| [5] | X. H. Chen;T. Wu;G. Wu;R. H. Liu;H. Chen;D. F. Fang .Superconductivity at 43 K in SmFeAsO1-xFx[J].Nature,2008(7196):761-762. |
| [6] | Wu GS;Wang JP;Thomas DF;Chen AC .Synthesis of F-doped flower-like TiO2 nanostructures with high photoelectrochemical activity[J].Langmuir: The ACS Journal of Surfaces and Colloids,2008(7):3503-3509. |
| [7] | Segall MD.;Lindan PJD.;Probert MJ.;Pickard CJ.;Hasnip PJ.;Clark SJ. Payne MC. .First-principles simulation: ideas, illustrations and the CASTEP code[J].Journal of Physics. Condensed Matter,2002(11):2717-2744. |
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