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Citation: ZHANG Fu-Chun, ZHANG Zhi-Yong, ZHANG Wei-Hu, YAN Jun-Feng, YUN Jiang-Ni. Electronic Structure of Pb_xSr_1-xTiO₃[J]. Acta Physico-Chimica Sinica, ;2009, 25(01): 61-66. doi: 10.3866/PKU.WHXB20090111 shu

Electronic Structure of Pb_xSr_1-xTiO₃

1.
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

Received Date: 30 June 2008
Available Online: 3 November 2008

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 tetra nal phase boundary is about 0.6 <x <0.7 for the PST system. The spontaneous polarization value increases significantly and the PST behaves in a ferroelectric way when the off-center displacement of Ti is up to 0.01 nmalong the [001] direction.
- (Pb,Sr)TiO3; Ferroeletronic; Density functional theory; Virtual crystal approximate
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Electronic Structure of PbxSr1-xTiO3

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通讯作者: 陈斌, bchen63@163.com

Electronic Structure of Pb_xSr_1-xTiO₃