FIRST–PRINCIPLE ANALYSYS ON FINE STRUCTURE OF Pb0.5Sr0.5TiO3 |
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| Authors: | ZHANG Weihu ZHANG Fuchun ZHANG Zhiyong YAN Junfeng |
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| Affiliation: | 1. Xi’an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi’an 7100682. Graduate University of Chinese Academy of Sciences, Beijing 1000393. College of Physics & Electronic Information, Yan’an University, Yan’an 7160004. Information Science and Technology Institution, Northwest University, Xi’an 710127 |
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| Abstract: | The electronic structures and properties of Pb0.5Sr0.5TiO3 (PST) were calculated by the plane wave ultra–soft pseudo–potential and virtual crystal approximate (VCA) technologies based upon the density function theory (DFT) within the general gradient approximation. The changed trend of the total energy of PST solid solution was analyzed, and the equilibrium configuration of A–site cations (Pb and Sr) in the ferroelectric phase was determined. The calculated results revealed that the energy of PST appeared minimum when the off–center displacement of Ti atom was up to
0.012 nm along (001) direction. The strong hybridization between O 2p and Ti 3d and part hybridizations between O—Pb and O—Sr showed an increase in the distortion of TiO6 octahedron and a reduce in the system total energy, which led to the formation of ferroelectric domains. |
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| Keywords: | 0.5Sr0.5TiO3 (PST)zz')" href=" #" > Pb0.5Sr0.5TiO3 (PST) fine structure ferroelectric first--principle virtual crystal approximation (VCA) |
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