| OⅡ空位对PbTiO3晶体影响的第一性原理研究 |
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| 引用本文： | 孟亭,赵辉.OⅡ空位对PbTiO3晶体影响的第一性原理研究[J].天津师范大学学报(自然科学版),2011,31(2):46-50. |
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| 作者姓名： | 孟亭 赵辉 |
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| 作者单位： | 1. 天津师范大学,物理与电子信息学院,天津,300387
2. 天津师范大学,物理与电子信息学院,天津,300387;鞍山师范学院物理系,辽宁,鞍山,114005 |
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| 摘 要： | 在广义梯度近似(GGA)下,利用超软赝势(USP)对理想PbTiO3晶体(以下简称理想晶体)和OⅡ空位PbTiO3晶体(以下简称OⅡ晶体)的电子云重叠布局数、态密度和能带分布等进行自洽计算.结果显示:OⅡ晶体与理想晶体相比能带向低能方向移动,而且在费米面附近O原子的2p轨道和Ti原子的3d轨道存在明显杂化,这种杂化是PbTiO3晶体保持铁电性的主要原因.氧空位使OⅠ空位PbTiO3晶体(以下简称OⅠ晶体)的氧八面体发生畸变1],但并没有改变OⅡ晶体的结构,说明OⅡ晶体结构更加稳定.
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| 关 键 词： | 第一性原理 PbTiO3晶体 OⅡ空位 布局 态密度 能带 |
First-principles study on OⅡvacancy of PbTiO3 |
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| MENG Ting,ZHAO Hui.First-principles study on OⅡvacancy of PbTiO3[J].Journal of Tianjin Normal University(Natural Science Edition),2011,31(2):46-50. |
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| Authors: | MENG Ting ZHAO Hui |
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| Institution: | MENG Ting1,ZHAO Hui1,2 1.College of Physics and Electronic Information Science,Tianjin Normal University,Tianjin 300387,China,2.Department of Physics,Anshan Normal University,Anshan 114005,Liaoning Province |
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| Abstract: | Based on the generalized gradient approximation(GGA),the overlap populations,DOS and the band structure of perfect and the OⅡ vacancy PbTiO3 crystals were calculated by using of ultrasoft pseudopotentials(USP) plane wave method.The results showed that,compared with the perfect crystal,the band structure of OⅡ crystals moved to low energy,and there was an obviously orbital hybridization of 2p orbit of O atom and 3d orbit of Ti atom around the Fermi surface,this is the reason of PbTiO3 keeping the ferroelectric.And,O vacancy made distortion of the octahedral in OⅠ 1],but OⅡ crystal’s structure didn’t change,this indicates that OⅡ crystal is more stable. |
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| Keywords: | first-principles PbTiO3 crystal OⅡ vacancy population density of states band structure |
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