Compositional Inversion Symmetry Breaking in Ferroelectric Perovskites

Sai, Na; Meyer, Bernd; Vanderbilt, David

doi:10.1103/physrevlett.84.5636

Cited by 137 publications

(101 citation statements)

References 13 publications

(22 reference statements)

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“…IV A, we show that it provides an alternative approach to the study of short-period ferroelectric superlattice structures with broken inversion symmetry. 11 In Sec. IV B we present a study of the dependence of the internal structural parameters of BaTiO 3 on polarization.…”

Section: Introductionmentioning

confidence: 99%

Theory of structural response to macroscopic electric fields in ferroelectric systems

2002

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We have developed and implemented a formalism for computing the structural response of a periodic insulating system to a homogeneous static electric field within density-functional perturbation theory (DFPT). We consider the thermodynamic potentials E(R, η, E ) and F (R, η, P), whose minimization with respect to the internal structural parameters R and unit cell strain η yields the equilibrium structure at fixed electric field E and polarization P, respectively. First-order expansion of E(R, η, E ) in E leads to a useful approximation in which R(P) and η(P) can be obtained by simply minimizing the zero-field internal energy with respect to structural coordinates subject to the constraint of a fixed spontaneous polarization P. To facilitate this minimization, we formulate a modified DFPT scheme such that the computed derivatives of the polarization are consistent with the discretized form of the Berry-phase expression. We then describe the application of this approach to several problems associated with bulk and short-period superlattice structures of ferroelectric materials such as BaTiO3 and PbTiO3. These include the effects of compositionally broken inversion symmetry, the equilibrium structure for high values of polarization, field-induced structural phase transitions, and the lattice contributions to the linear and the non-linear dielectric constants.

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Section: Introductionmentioning

confidence: 99%

Theory of structural response to macroscopic electric fields in ferroelectric systems

2002

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“…Our results show that even in these symmetric superlattices there can be an important role of the imposed crystallographic symmetry in determining the piezoelectric response. The role of compositional symmetry breaking in the properties of superlattices can likewise be resolved by a similar approach [22].…”

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Piezoelectricity in the Dielectric Component of Nanoscale Dielectric-Ferroelectric Superlattices

Sichel

Lee

et al. 2010

Phys. Rev. Lett.

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The origin of the functional properties of complex oxide superlattices can be resolved using time-resolved synchrotron x-ray diffraction into contributions from the component layers making up the repeating unit. The CaTiO 3 layers of a CaTiO 3 /BaTiO 3 superlattice have a piezoelectric response to an applied electric field, consistent with a large continuous polarization throughout the superlattice. The overall piezoelectric coefficient at large strains, 54 pm/V, agrees with first-principles predictions in which a tetragonal symmetry is imposed on the superlattice by the SrTiO 3 substrate.

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“…1,2,6,8 Such enhancement of ferroelectric polarization is known to originate from the strong strain coupling of ferroelectric polarization in BaTiO 3 -based ferroelectrics. 9,10 Recently, by including PE CaTiO 3 (CTO) layers, three-component SLs have been designed and raised an intriguing issue of artificially broken compositional inversion symmetry, 11,12 resulting enhanced ferroelectric properties. 7,13 Along with these experimental developments, recent progress in computational methods [14][15][16] have provided us with opportunities to systematically investigate these FE oxide SLs as well.…”

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Strain-coupled ferroelectric polarization in BaTiO3–CaTiO3 superlattices

Seo

Lee

2009

Applied Physics Letters

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We report on growth and ferroelectric (FE) properties of superlattices (SLs) composed of the FE BaTiO 3 and the paraelectric (PE) CaTiO 3 . Previous theories have predicted that the polarization in (BaTiO 3 )n/(CaTiO 3 )n SLs increases as the sublayer thickness (n) increases when the same strain state is maintained. However, our BaTiO 3 /CaTiO 3 SLs show a varying lattice-strain state and systematic reduction in polarization with increasing n while coherently-strained SLs with n=1, 2 show a FE polarization of ca. 8.5 µC/cm 2 . We suggest that the strain coupling plays more important role in FE properties than the electrostatic interlayer coupling based on constant dielectric permittivities. *

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Compositional Inversion Symmetry Breaking in Ferroelectric Perovskites

Cited by 137 publications

References 13 publications

Theory of structural response to macroscopic electric fields in ferroelectric systems

Theory of structural response to macroscopic electric fields in ferroelectric systems

Piezoelectricity in the Dielectric Component of Nanoscale Dielectric-Ferroelectric Superlattices

Strain-coupled ferroelectric polarization in BaTiO3–CaTiO3 superlattices

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