基于密度泛函理论的全势缀加平面波十局域轨道方法,对Fe掺杂BaTiO3的电子结构进行了计算,研究了Fe掺杂BaTiO3的铁磁性.在BaTiO3陶瓷材料中掺杂适量铁元素,不仅可以改善材料的介电性质,又能赋予材料复合性质,可使材料产生新的功能特性—铁磁性.为研究其微观机制,计算了纯BaTiO3的电子结构,超胞体系BaTi0.5Fe0.5O3的电子结构,计算结果表明由于Fe的掺杂使材料具有了磁性,从Fe和O的态密度图比较能够看出Fe的3d电子和O的2p电子存在轨道杂化现象,表明共价键、离子键共存.
参考文献
| [1] | Schimid H .Multi-ferroic magnetoelectrics[J].Ferroelectrics,1994,162(01):317-338. |
| [2] | Prinz G A .Magnetoelectronics[J].Science,1998,282(5394):1660-1663. |
| [3] | Scott J F;Araujo C A et al.Ferroelectric memories[J].Science,1989,246(4396):1400-1405. |
| [4] | Baettig P;Spaldin NA .Ab initio prediction of a multiferroic with large polarization and magnetization[J].Applied physics letters,2005(1):2505-1-2505-3-0. |
| [5] | Gao F;Cai C;Wang Y;Dong S;Qiu XY;Yuan GL;Liu ZG;Liu JM .Preparation of la-doped BiFeO3 thin films with Fe2+ ions on Si substrates[J].Journal of Applied Physics,2006(9):94105-1-94105-4-0. |
| [6] | Li MY;Ning M;Ma YG;Wu QB;Ong CK .Room temperature ferroelectric, ferromagnetic and magnetoelectric properties of Ba-doped BiFeO3 thin films[J].Journal of Physics, D. Applied Physics: A Europhysics Journal,2007(6):1603-1607. |
| [7] | Zhou HD;Denyszyn JC;Goodenough JB .Effect of Ga doping on the multiferroic properties of RMn1-xGaxO3 (R=Ho,Y)[J].Physical review, B. Condensed matter and materials physics,2005(22):4401-1-4401-5-0. |
| [8] | Lee Y H;Wu J M;LaiC H .Influence of La doping in multiferroic properties of BiFeO3 thin films[J].Applied Physics Letters,2006,88:042903-042905. |
| [9] | Nicola A. Hill .Why Are There so Few Magnetic Ferroelectrics?[J].The journal of physical chemistry. B, Materials, Surfaces, Interfaces & Biophysical,2000(29):6694-6709. |
| [10] | Eerenstein W;Mathur ND;Scott JF .Multiferroic and magnetoelectric materials[J].Nature,2006(7104):759-765. |
| [11] | Hudson L T;Kurtz R L;Robey S W et al.Characteristics of the low electron density surface layer on BaTiO3 thin films[J].Physical Review B:Condensed Matter,1993,47(03):1174-1180. |
| [12] | Godby R W;Schluther M;Sham L J .A primer in density functional theory[J].Physical Review B,1987,36(01):6497-6500. |
| [13] | Gong W;Yun H;Ning Y B et al.Thermopower of Sr1-x Lax TiO3 ceramics[J].Journal of Solid State Chemistry,1991,90(03):320-323. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%