First-principles study of epitaxial strain in perovskites

Diéguez, Oswaldo; Rabe, Karin M.; Vanderbilt, David

doi:10.1103/physrevb.72.144101

Cited by 286 publications

(270 citation statements)

References 30 publications

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“…1b, the Landau Devonshire approach predicted an aa phase in that region of the phase diagram 31 . This is the same ground state as found for pure PbTiO 3 under tensile strain 25,28 . However, in both cases, domain formation was neglected.…”

Section: Resultssupporting

confidence: 71%

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Super switching and control of in-plane ferroelectric nanodomains in strained thin films

et al. 2014

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With shrinking device sizes, controlling domain formation in nanoferroelectrics becomes crucial. Periodic nanodomains that self-organize into so-called 'superdomains' have been recently observed, mainly at crystal edges or in laterally confined nanoobjects. Here we show that in extended, strain-engineered thin films, superdomains with purely in-plane polarization form to mimic the single-domain ground state, a new insight that allows a priori design of these hierarchical domain architectures. Importantly, superdomains behave like strain-neutral entities whose resultant polarization can be reversibly switched by 90°, offering promising perspectives for novel device geometries.

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Section: Resultssupporting

confidence: 71%

“…Intensive theoretical work has thus been conducted on several ferroelectric materials in order to predict the changes of ferroelectric domain structures induced by strain [24][25][26][27][28][29] . Experimentally, epitaxial strain is typically created by growing high-quality thin films on suitable substrates 30 .…”

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confidence: 99%

Super switching and control of in-plane ferroelectric nanodomains in strained thin films

et al. 2014

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“…Under tensile strain (η > 0) below the paraelectric transition temperature, with corresponding substrate lattice parameters a s > a 0 , the polarisation is oriented parallel to the substrate interface [29,30]. Domains form with ordered regions polarised along the a and b principle axes separated via 90 • domain walls ( Figure 2a).…”

Section: Aa Domainsmentioning

confidence: 99%

Novel high-temperature ferroelectric domain morphology in PbTiO₃ ultrathin films

Chapman

Kimmel

Duffy

2017

Phys. Chem. Chem. Phys.

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Exotic domain morphologies in ferroic materials are an exciting avenue for the development of novel nanoelectronics. In this work we have used large scale molecular dynamics to construct a strain-temperature phase diagram of the domain morphology of PbTiO3 ultrathin films. Sampling a wide interval of strain values over a temperature range up to the Curie temperature Tc, we found that epitaxial strain induces the formation of a variety of closure-and in-plane domain morphologies. The local strain and ferroelectric-antiferrodistortive coupling at the film surface vary for the strain mediated transition sequence and this could offer a route for experimental observation of the morphologies. Remarkably, we identify a new nanobubble domain morphology that is stable in the high-temperature regime for compressively strained PbTiO3. We demonstrate that the formation mechanism of the nanobubble domains morphology is related to the wandering of flux closure domain walls, which we characterise using the hypertoroidal moment. These results provide insight into the local behaviour and dynamics of ferroelectric domains in ultrathin films to open up potential applications for bubble domains in new technologies and pathways to control and exploit novel phenomena in dimensionally constrained materials.

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“…The observed P 4mm → Amm2 phase transition in PbTiO 3 is in agreement with previous computational results obtained with comparable DFT-based approaches. 41,42 At variance, in SnTiO 3 , the Cm state persists for a wide range of tensile strains with no traces of Amm2 phase observed even for relatively large biaxial tensions. 40 It is noteworthy that both of the representative (stress-free) tensile phases in PbTiO 3 have rather similar structural parameters and are close to each other in energy, the Amm2 state being only 2 meV lower than the Cm one, while, in SnTiO 3 we see much stronger variations in the relative energies (∼20 meV) and structural parameters of the involved polar phases.…”

Section: P 4mmmentioning

confidence: 99%

“…We also demonstrated that, although the stress-free ground state of polar-perovskite SnTiO 3 is the same as that of PbTiO 3 [i.e., tetragonal, with space group P 4mm and spontaneous polarization P ∼ (0, 0, c)], under biaxial tension, the former compound undergoes a transition into a monoclinic Cm phase, P ∼ (a, a, c), while the latter transitions to the Amm2 phase, P ∼ (a, a, 0). 41,42 All of the aforementioned structures, together with the nonpolar cubic P m3m aristotype, are depicted in Fig. 1.…”

Section: Introductionmentioning

confidence: 99%

First-principles studies of lone-pair-induced distortions in epitaxial phases of perovskiteSnTiO3andPbTiO3

et al. 2015

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In this project, a computational investigation utilizing density functional theory methods is carried out to elucidate the differences in stereochemical lone-pair activity of Pb 2+ and Sn 2+ A-site ions in epitaxial polar ATiO3 perovskites. The contrasting tendencies for the lead-and tin-based compounds to form different phases -Amm2 for the former vs Cm for the latter -under biaxial tension are connected to the amount of charge concentrated within the lone pair lobes. Specifically, phases are energetically more preferable when as much charge as possible is dissipated out of the lobe, thus lowering the cost of Coulomb repulsions between the lone pair and the surrounding oxygen cage. Although a strong band gap tuning was predicted in (fictitious) SnTiO3 during the tensile P 4mm → Cm phase transformation [see Phys. Rev. B 84, 245126 (2011)], we find the same effect to be considerably weaker in PbTiO3. The insights gained about the electronic-level underpinnings of transitional behavior in such lone-pair active epitaxial ferroelectrics may be used in the design of a new generation of more efficient electromechanical and electrooptical devices.

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First-principles study of epitaxial strain in perovskites

Cited by 286 publications

References 30 publications

Super switching and control of in-plane ferroelectric nanodomains in strained thin films

Super switching and control of in-plane ferroelectric nanodomains in strained thin films

Novel high-temperature ferroelectric domain morphology in PbTiO₃ ultrathin films

First-principles studies of lone-pair-induced distortions in epitaxial phases of perovskiteSnTiO3andPbTiO3

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First-principles study of epitaxial strain in perovskites

Cited by 286 publications

References 30 publications

Super switching and control of in-plane ferroelectric nanodomains in strained thin films

Super switching and control of in-plane ferroelectric nanodomains in strained thin films

Novel high-temperature ferroelectric domain morphology in PbTiO3 ultrathin films

First-principles studies of lone-pair-induced distortions in epitaxial phases of perovskiteSnTiO3andPbTiO3

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Novel high-temperature ferroelectric domain morphology in PbTiO₃ ultrathin films