本文基于第一性原理方法,对过渡金属元素Mn掺杂四方相BaTiO3体系进行了系统的研究.通过对掺杂前后的电子结构改变及所引起的磁学性能的分析发现,过渡金属元素Mn的掺入可以使BaTiO3产生较大的铁磁性,这一磁性主要源于Mn离子局域磁矩的贡献,且随着Mn掺杂量的增加,材料体系的磁性增强；同时发现掺杂体系在001方向存在畸变,仍然保持BaTiO3原有的自发极化,即掺杂后体系仍具备铁电性.研究结果表明,进一步优化的Mn掺杂BaTiO3有望成为一种性能优越的新型多铁性材料.
参考文献
| [1] | HANS SCHMID .On Ferrotoroidics and Electrotoroidic, Magnetotoroidic and Piezotoroidic Effects[J].Ferroelectrics: Letters Section,2001(1/4):41-50. |
| [2] | Eerenstein W;Mathur ND;Scott JF .Multiferroic and magnetoelectric materials[J].Nature,2006(7104):759-765. |
| [3] | 何泓材,林元华,南策文.多铁性磁电复合薄膜[J].科学通报,2008(10):1136-1148. |
| [4] | Herranz G;Basletic M;Bibes M;Ranchal R;Hamzic A;Tafra E;Bouzehouane K;Jacquet E;Contour JP;Barthelemy A .Full oxide heterostructure combining a high-T-C diluted ferromagnet with a high-mobility conductor[J].Physical review, B. Condensed matter and materials physics,2006(6):4403-1-4403-7-0. |
| [5] | G. Herranz;R. Ranchal;M. Bibes;H. Jaffres;E. Jacquet;J.-L. Maurice;K. Bouzehouane;F. Wyczisk;E. Tafra;M. Basletic;A. Hamzic;C. Colliex;J.-P. Contour;A. Barthelemy;A. Fert .Co-Doped (La, Sr)TiO_(3-δ): A High Curie Temperature Diluted Magnetic System with Large Spin Polarization[J].Physical review letters,2006(2):027207.1-027207.4. |
| [6] | J. S. Lee;Z. G. Khim;Y. D. Park .Effects of Co Implantation in BaTiO_3, SrTiO_3, and KTaO_3[J].Electrochemical and solid-state letters,2003(4):J1-J3. |
| [7] | 张晖,刘拥军,潘丽华,张瑜.Co掺杂BiFeO3的第一性原理研究[J].物理学报,2009(10):7141-7146. |
| [8] | 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. |
| [9] | Clark SJ;Segall MD;Pickard CJ;Hasnip PJ;Probert MJ;Refson K;Payne MC .First principles methods using CASTEP[J].Zeitschrift fur Kristallographie: International Journal for Structural, Physical, and Chemical Aspects of Crystalline Materials,2005(5/6):567-570. |
| [10] | ZHAO Feng-Qi,SHI Jun-Jie,YANG Mao.First-Principles Study on Native Defect Complexes in InN[J].理论物理通讯（英文版）,2010(01):145-148. |
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