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晶界在影响SrTiO3晶体电学性质方面起着重要作用.为了理解晶界结构与电子结构的关系,建立了3个晶界模型和SrTiO3原胞,应用Material Studio的CASTEP模块对它们的能带结构和态密度进行了模拟运算,分析了晶界的存在和晶粒取向度的不同对Ti和O原子的电子结构的影响.结果显示,晶界处会形成明显的缺陷态,而晶粒取向度与晶界角度的不同与缺陷态的性质没有直接的关系.这些发现对了解陶瓷中的晶界电子结构具有积极的意义.
Abstract：Grain boundaries play an important role in the electrical properties of SrTiO3.Three types of SrTiO3 grain boundaries were investigated to understand the relationship between the electronic structure and the grain boundary structure.The CASTEP code was used to calculate the band structure and density of states.The influence of different grain boundaries and electronic structure on the electronic structure of Ti and O atoms was analyzed.It was found that defect states were formed at the grain boundary,but their properties are independent of the grain boundaries and their orientation.These findings would be a great help to the understanding of the electronic structure of grain boundaries.
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基本信息:
DOI：10.13573/j.cnki.sjzxyxb.2011.06.002
中图分类号:O469
引用信息:
[1]龚彪,张睿智.SrTiO_3晶界电子结构的理论研究[J].石家庄学院学报,2011,13(06):28-35.DOI:10.13573/j.cnki.sjzxyxb.2011.06.002.
2011-11-10
2011-11-10
2011-11-10