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PbxSr1-xTiO3的电子结构
引用本文:张富春,张志勇,张威虎,阎军峰,江妮.PbxSr1-xTiO3的电子结构[J].物理化学学报,2009,25(1):61-66.
作者姓名:张富春  张志勇  张威虎  阎军峰  江妮
作者单位:Xi’an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi’an 710068, P. R. China; College of Physics & Electronic Information, Yan’an University, Yan’an 716000, Shaanxi Province, P. R. China; School of Information Science and Technology, Northwest University, Xi’an 710127, P. R. China
摘    要:在广义梯度近似下, 采用基于密度泛函理论框架下的超软赝势平面波和虚拟晶体近似方法, 计算了不同Pb/Sr摩尔比的PbxSr1-xTiO3(PST)固溶体的精细结构, 确定了A位离子在铁电相的平衡构型. 利用虚拟晶体近似方法分别计算了摩尔比x为0.6、0.7的PbxSr1-xTiO3精细结构. 结果表明, 在钛酸锶铅固溶体中, 随着Pb的摩尔比增大, 晶胞体积膨胀, c/a值增大. 当0.6
关 键 词:钛酸锶铅  铁电性  密度泛函理论  虚拟晶体近似  
收稿时间:2008-06-30
修稿时间:2008-09-01

Electronic Structure of PbxSr1-xTiO3
ZHANG Fu-Chun,ZHANG Zhi-Yong,ZHANG Wei-Hu,YAN Jun-Feng,YUN Jiang-Ni.Electronic Structure of PbxSr1-xTiO3[J].Acta Physico-Chimica Sinica,2009,25(1):61-66.
Authors:ZHANG Fu-Chun  ZHANG Zhi-Yong  ZHANG Wei-Hu  YAN Jun-Feng  YUN Jiang-Ni
Institution:Xi’an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi’an 710068, P. R. China; College of Physics & Electronic Information, Yan’an University, Yan’an 716000, Shaanxi Province, P. R. China; School of Information Science and Technology, Northwest University, Xi’an 710127, P. R. China
Abstract:Fine structures for PbxSr1-xTiO3 (PST) solid solutions with different mole ratios of Pb/Sr were calculated by adopting the plane wave ultra-soft pseudo-potential and virtual crystal approximation technology based on density functional theory (DFT) within the generalized gradient approximation. The equilibrium configuration of A-site cations (Pb and Sr) in the ferroelectric phase was determined. The fine structures for PbxSr1-xTiO3 were studied by using the virtual crystal approximation for mol ratios (x) of 0.6 and 0.7. The calculations reveal that the cell volume expands and the c/a ratio increases with an increase of Pb content. These results further indicate that the composition range of the cubic to tetragonal phase boundary is about 0.6
Keywords:(Pb  Sr)TiO3  Ferroeletronic  Density functional theory  Virtual crystal approximate
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