First Principles Study of the Electronic and Magnetic Properties of Ce Doped SrMnO3  

Ce掺杂SrMnO3的电子结构和磁性的第一性原理研究

作　　者：罗本华[1] 王学业[1] 张瑜[1] 夏勇[1] 

机构地区：[1]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

出　　处：《Chinese Journal of Chemical Physics》2011年第6期697-702,I0004,共7页化学物理学报（英文）

摘　　要：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） antiferromagnetie ground state. The electronic structures indicate that SrMnO3 and Sr1-xCexMnO3 （z=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.

关 键 词：Colossal magnetoresistance Electronic structure First principles PEROVSKITE 

分 类 号：O[理学]