First-principles study of spontaneous polarization in SrBi2Ta2O9

Ke, Hua; Wang, Wen; Zheng, Zhenxing; Tang, Chunliu; Jia, Dechang; Lü, Zhe; Zhou, Yufan

doi:10.1088/0953-8984/23/1/015901

Cited by 5 publications

(3 citation statements)

References 27 publications

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“…The experimental atomic displacements 31 and other theory calculated values 36 are given for comparison. It is seen that the atomic displacements in our present work are generally larger than the experimental results and the values calculated by Ke et al 36 Especially, the (Bi 2 O 2 ) layer (Bi and O3) shifts too much along the negative a-axis. A more dense k-point mesh (6 × 6 × 1) was tested and the same atomic displacements result was obtained.…”

Section: Resultscontrasting

confidence: 80%

“…The spontaneous polarization of optimized SBT was calculated to be 34.1 μC/cm 2 along the a-axis (actually along -a-axis as the atomic arrangement in Figure 2), which is larger than the experimentally estimated value 20 μC/cm 27 and other first principles calculated value 23.8 μC/cm 2 . 36 Spontaneous polarization mentioned in the following always refers to the principal component of polarization along the a-axis. It is known that the lattice defects and non-stoichiometry may play important roles in the structure and spontaneous polarization for the real materials of SBT.…”

Section: Resultsmentioning

confidence: 99%

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First principles study of polarization-strain coupling in SrBi2Ta2O9

Yang

Cao

et al. 2013

AIP Advances

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Paraelectric and ferroelectric phase structures of SrBi2Ta2O9 were calculated using first-principles density functional theory. Berry phase method is used to study the spontaneous polarization in ferroelectric SrBi2Ta2O9. The spontaneous polarizations of SrBi2Ta2O9 experimental and relaxed structures were calculated to be 34.1 μC/cm2 and 21.0 μC/cm2, respectively, along the crystallographic a-axis. It is found that the spontaneous polarization can be improved by both of ab- and bc-biaxial tensile strains. And the polarization value shows a sizable enhancement by 45% when applying 2.4% ab-biaxial tensile strain. The strain effects on spontaneous polarization are explained in terms of the atomic off-centre displacements

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Section: Resultscontrasting

confidence: 80%

Section: Resultsmentioning

confidence: 99%

First principles study of polarization-strain coupling in SrBi2Ta2O9

Yang

Cao

et al. 2013

AIP Advances

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“…Resta [6] calculated the spontaneous polarization of simple perovskite ferroelectric KNbO 3 with the Berry phase method, and further developed it. In addition, the point charge model and the first-principles calculations also widely used in the calculation of ferroelectric polarization [7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Chemical Bonds Properties and Spontaneous Polarization of Orthogonal SrBi2Ta2O9 Crystals

Xiao

2016

MSF

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The bonds structure, atomic coordination situation and local cluster structure in SrBi2Ta2O9 were analyzed by means of the Atomic Environment Calculation (AEC), and then the SrBi2Ta2O9 crystal was decomposed into 20 pseudo-binary crystals with the crystal decomposition method. The chemical bonds properties, such as effective valence electron density and iconicity of the individual bond were calculated by the dielectric chemical bonds theory. And the correlation between chemical bonds properties and spontaneous polarization of the bismuth layered ferroelectrics was established. Finally, the spontaneous polarization in ferroelectric SrBi2Ta2O9 and other relevant ferroelectrics were calculated, which are in good agreement with the experimental values and other theoretical calculated values.

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