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First Principles Study of the Electronic and Magnetic Properties of Ce Doped SrMnO3
Ben-hua Luo, Xue-ye Wang*, Yu Zhang, Yong Xia
Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, College of Chemistry, Xiangtan University, Xiangtan 411105, China
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.
Key words:  Colossal magnetoresistance, Electronic structure, First principles, Perovskite
FundProject:
Ce掺杂SrMnO3的电子结构和磁性的第一性原理研究
罗本华, 王学业*, 张瑜, 夏勇
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
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
关键词:  巨磁电阻,电子结构,第一性原理,钙钛矿
DOI:10.1088/1674-0068/24/06/697-702
分类号: