Publisher's Note:Ab initiostudy of the phase diagram of epitaxial<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">BaTiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>[Phys. Rev. B69, 212101 (2004)]

Diéguez, Oswald; Tinte, Silvia; Antons, A.; Bungaro, Claudia; Neaton, Jeffrey B.; Rabe, Karin M.; Vanderbilt, David

doi:10.1103/physrevb.70.069903

Cited by 80 publications

(147 citation statements)

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“…These new lattice-mismatch -temperature -phase space plots soon became known within the community as Pertsev phase diagrams. While they were subsequently refined and developed by other theoretical researchers [72][73][74], the contribution made by Pertsev phase diagrams became most obvious when experimentalists set out to test their applicability to real thin film systems.…”

Section: Strain and Interface Engineeringmentioning

confidence: 99%

Ferroelectrics at the nanoscale

Gregg¹

2009

Physica Status Solidi (a)

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There are several factors which make the investigation and understanding of nanoscale ferroelectrics particularly timely and important. Firstly, there is a market pressure, primarily from the electronics industry, to integrate ferroelectrics into devices with progressive decreases in size and increases in morphological complexity. This is perhaps best illustrated through the roadmaps for product development in FeRAM (Ferroelectric Random Access Memory) where the need for increases in bit density will require a move from 2D planar capacitor structures to 3D trenched capacitors in the next few years. Secondly, there is opportunity for novel exploration, as it is only relatively recently that developments in thin film growth of complex oxides, self‐assembly techniques and high‐resolution ‘top–down’ patterning have converged to allow the fabrication of isolated and well‐defined ferroelectric nanoshapes, the properties of which are not known. Thirdly, there is an expectation that the behaviour of small scale ferroelectrics will be different from bulk, as this group of functional materials is highly sensitive to boundary/surface conditions, which are expected to dominate the overall response when sizes are reduced into the nanoscale regime.This feature article attempts to introduce some of the current areas of discovery and debate surrounding studies on ferroelectrics at the nanoscale. The focus is directed primarily at the search for novel size‐related properties and behaviour which are not necessarily observed in bulk. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Section: Strain and Interface Engineeringmentioning

confidence: 99%

Ferroelectrics at the nanoscale

Gregg¹

2009

Physica Status Solidi (a)

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“…First, the first-principles calculations in Ref. 5 were performed using the projector-augmented wave method, 17 while the first-principles calculations used to obtain the KSV coefficients in the present work were performed using ultrasoft pseudopotentials. 13 Second, there are the intrinsic errors due to the use of a Taylor expansion described in the previous section, which are expected to grow as the strain and soft mode magnitudes increase.…”

Section: A Calculations At Zero External Stressmentioning

confidence: 99%

“…In particular, Figure 1 of Ref. 5 shows that two different sets of parameters can give two quite different phase diagrams. Furthermore, it is only possible to study materials for which all the needed experimental information is available.…”

Section: Introductionmentioning

confidence: 99%

“…In previous work, 5,6,7 we have examined the effects of epitaxial strain with an analogous, but fully firstprinciples, approach. Specifically, we presented densityfunctional theory (DFT) 8 calculations for the structure and properties of BaTiO 3 , PbTiO 3 and SrTiO 3 with varying in-plane strain, fully relaxing all structural degrees of freedom consistent with uniform distortions (that is, retaining the five-atom unit cell).…”

Section: Introductionmentioning

confidence: 99%

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First-principles study of epitaxial strain in perovskites

2005

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Using an extension of a first-principles method developed by King-Smith and Vanderbilt [Phys. Rev. B 49, 5828 (1994)], we investigate the effects of in-plane epitaxial strain on the groundstate structure and polarization of eight perovskite oxides: BaTiO3, SrTiO3, CaTiO3, KNbO3, NaNbO3, PbTiO3, PbZrO3, and BaZrO3. In addition, we investigate the effects of a nonzero normal stress. The results are shown to be useful in predicting the structure and polarization of perovskite oxide thin films and superlattices.

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“…Strain can modify the phase diagram, 8,9 change the order of the transition, 9,10 and shift transition temperatures. 9,11 However, strain alone does not generally account for the observed smearing of the dielectric peak, as a sharp anomaly is still expected at the strain-modified transition temperature.…”

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confidence: 99%

Strain gradients in epitaxial ferroelectrics

et al. 2005

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X-ray analysis of ferroelectric thin layers of Ba 1/2 Sr 1/2 TiO3 with different thickness reveals the presence of internal strain gradients across the film thickness and allows us to propose a functional form for the internal strain profile. We use this to calculate the direct influence of strain gradient, through flexoelectric coupling, on the degradation of the ferroelectric properties of thin films with decreasing thickness, in excellent agreement with the observed behaviour. This work highlights the link between strain relaxation and strain gradients in epitaxial films, and shows the pressing need to avoid strain gradients in order to obtain thin ferroelectrics with bulk-like properties.

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Publisher's Note:Ab initiostudy of the phase diagram of epitaxialBaTiO3[Phys. Rev. B69, 212101 (2004)]

Cited by 80 publications

References 0 publications

Ferroelectrics at the nanoscale

Ferroelectrics at the nanoscale

First-principles study of epitaxial strain in perovskites

Strain gradients in epitaxial ferroelectrics

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