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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
Author NameAffiliationE-mail
Ben-hua Luo Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, College of Chemistry, Xiangtan University, Xiangtan 411105, China  
Xue-ye Wang* Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, College of Chemistry, Xiangtan University, Xiangtan 411105, China wxueye@xtu.edu.cn 
Yu Zhang Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, College of Chemistry, Xiangtan University, Xiangtan 411105, China  
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
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: