| Ce掺杂SrMnO3的电子结构和磁性的第一性原理研究 |
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| 引用本文： | 罗本华,王学业,张瑜,夏勇.Ce掺杂SrMnO3的电子结构和磁性的第一性原理研究[J].化学物理学报,2011,24(6):697-702. |
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| 作者姓名： | 罗本华 王学业 张瑜 夏勇 |
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| 作者单位： | 湘潭大学化学学院，环境友好化学与应用教育部重点实验室，湘潭411105;湘潭大学化学学院，环境友好化学与应用教育部重点实验室，湘潭411105;湘潭大学化学学院，环境友好化学与应用教育部重点实验室，湘潭411105;湘潭大学化学学院，环境友好化学与应用教育部重点实验室，湘潭411105 |
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| 摘 要： | 用含超软赝势平面波方法的广义梯度近似第一性原理对Ce掺杂SrMnO3的电子结构和磁性进行了相关研究. 不同的Mn-O键长说明MnO6八面体发生了强的Jahn-Teller扭曲， 并伴随着晶体构型由立方体(Pm3m)转变为四方晶系(I4/mcm)， 同时，Jahn-Teller扭曲也稳定了C型反铁磁基态构型. 电子结构结果表明SrMnO3和Sr1-xCexMnO3(x=0.12
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| 关 键 词： | 巨磁电阻，电子结构，第一性原理，钙钛矿 |
| 收稿时间： | 6/7/2011 12:00:00 AM |
First Principles Study of the Electronic and Magnetic Properties of Ce Doped SrMnO3 |
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| Ben-hua Luo,Xue-ye Wang,Yu Zhang and Yong Xia.First Principles Study of the Electronic and Magnetic Properties of Ce Doped SrMnO3[J].Chinese Journal of Chemical Physics,2011,24(6):697-702. |
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| Authors: | Ben-hua Luo Xue-ye Wang Yu Zhang and Yong Xia |
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| Institution: | Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, College of Chemistry, Xiangtan University, Xiangtan 411105, China;Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, College of Chemistry, Xiangtan University, Xiangtan 411105, China;Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, College of Chemistry, Xiangtan University, Xiangtan 411105, China;Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, College of Chemistry, Xiangtan University, Xiangtan 411105, China |
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| Abstract: | The electronic and magnetic properties of Ce doped SrMnO3 have been investigated us-ing the pseudo-potential plane wave method within the generalized gradient approximation method by first principles. The different Mn-O bond lengths indicate that there is a strong Jahn-Teller distortion of the MnO6 octahedron, which associates with a structural phase transition from cubic symmetry (Pm3m) to tetragonal symmetry (I4/mcm), and the Jahn-Teller ordering stabilizes a chain like (C-type) antiferromagnetic ground state. The electronic structures indicate that SrMnO3 and Sr1-xCexMnO3 (x=0.125 and 0.25) are semiconductor and metallic, respectively. The doping of SrMnO3 with cerium induces simultaneously a decrease in the electrical resistivity, which can be attributed to the formation of Mn3+ as a result of charge compensation. The density of states and charge density map present that hybridization exists between some of O bands with those of Mn and Ce bands, the bonding between Sr and O is mainly ionic. Density of states and magnetic moment calculations show that the formal valence state of the Ce ion is trivalence. |
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| Keywords: | Colossal magnetoresistance Electronic structure First principles Perovskite |
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