Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (01): 61-66.doi: 10.3866/PKU.WHXB20090111

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Electronic Structure of PbxSr1-xTiO3

ZHANG Fu-Chun; ZHANG Zhi-Yong; ZHANG Wei-Hu; YAN Jun-Feng; YUN Jiang-Ni   

  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:2008-06-30 Revised:2008-09-01 Published:2008-12-31
  • Contact: ZHANG Zhi-Yong

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

Key words: (Pb,Sr)TiO3, Ferroeletronic, Density functional theory, Virtual crystal approximate


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