Prediction of new displacive ferroelectrics through systematic pseudosymmetry search. Results for materials with Pba2 and Pmc21 symmetry

Kroumova, E.; Aroyo, M. I.; Perez-Mato, J. M.

doi:10.1107/s0108768102012120

Cited by 28 publications

(27 citation statements)

References 36 publications

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“…The application of the relation Eq. (7) in the ferroelectric search among Pba2 [3] and Pmc2 1 [12] compounds of ICSD [11] gave comparable results to those of the AKJ relation.…”

Section: Critical Temperature Dependencesupporting

confidence: 79%

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Methods for pseudosymmetry evaluation: a comparison between the atomic displacements and electron density approaches

Capillas¹,

Aroyo²,

Perez-Mato³

2005

Zeitschrift Für Kristallographie - Crystalline Materials

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Structural pseudosymmetry is a fundamental property to be considered when trying to predict structural phase transitions at high temperatures. In the present work, two methods for detecting and characterizing pseudosymmetry, the here-called atomic displacements and electron density methods are briefly introduced, analyzed and compared. Conceptually both approaches are similar: the pseudosymmetry check is carried out with respect to a supergroup of the crystal space group. However, due to the different way of estimating the deviations between the initial and the possible high-symmetry structure, the two approaches study distinct and, to a certain extent, complementary aspects of the pseudosymmetry problem. This conclusion is also confirmed by the lack of functional relationship between the corresponding quantitative parameters used to estimate the structural pseudosymmetry. Several examples illustrate the main features of the two methods. The temperature dependences of the two parameters and their empirical relations with the transition temperature in ferroelectric transitions are discussed.Algorithmic procedures based on the two approaches have been implemented in two computer programs. They form part of the Bilbao Crystallographic Server as free web tools.

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“…The application of the relation Eq. (7) in the ferroelectric search among Pba2 [3] and Pmc2 1 [12] compounds of ICSD [11] gave comparable results to those of the AKJ relation.…”

Section: Critical Temperature Dependencesupporting

confidence: 79%

“…The successful application of the pseudosymmetry search resulted in predictions of high-temperature phase transitions for structures of P2 1 2 1 2 1 [8], and Pnma [9] symmetry, and new ferroelectrics for polar structures of Pba2 [3] and Pmc2 1 [12] symmetry.…”

Section: Introductionmentioning

confidence: 97%

Methods for pseudosymmetry evaluation: a comparison between the atomic displacements and electron density approaches

Capillas¹,

Aroyo²,

Perez-Mato³

2005

Zeitschrift Für Kristallographie - Crystalline Materials

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“…This is a very powerful strategy that can lead to the discovery of complex phase-transition sequences (e.g., when more than one possible HS phase is found) and, in particular, has been used to identify previously unnoticed FE transitions. 24,25 Using widely available crystallographic tools, 26 we applied the pseudo-symmetry analysis to LTO and obtained a very clear prediction: We found that the FE phase of this compound, which presents space group Cmc2 1 and a 22-atom primitive unit cell, is most likely associated with a PE phase with the same primitive cell and space group Cmcm (see sketch in Fig. 2).…”

Section: A Theoretical Approach To La 2 Ti 2 Omentioning

confidence: 94%

Ab initiostudy of proper topological ferroelectricity in layered perovskite La2Ti2O7

López-Pérez

Íñiguez

2011

Phys. Rev. B

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We present a first-principles investigation of ferroelectricity in layered perovskite oxide La 2 Ti 2 O 7 (LTO). Our calculations indicate that LTO's high-temperature (1770 K) ferroelectric transition results from the condensation of two soft modes that have the same symmetry and are strongly coupled anharmonically. The leading instability mode essentially consists of rotations of the oxygen octahedra that are the basic building blocks of the perovskite structure; remarkably, because of its particular lattice topology or connectivity, such O 6 rotations give rise to a spontaneous polarization in LTO. The effects discussed thus constitute an example of how nanostructuringprovided here by the natural layering of LTO -makes it possible to obtain a significant polar character in structural distortions that are typically nonpolar. We discuss the implications of our findings as regards the design of multifunctional materials, noting that the observed proper ferroelectricity driven by O 6 rotations provides the ideal conditions to obtain strong magnetoelectric effects.

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“…While many of the individual components for performing high-throughput searches exist, the infrastructure needed to connect and automate all the necessary components is still under development. The identification of ferroelectrics through symmetry arguments has been an active area of research [5][6][7][8][9][10][11][12][13][14][15][16] . Moreover, lists of known ferroelectrics have been previously curated [17][18][19][20][21][22][23] .…”

Section: Background and Summarymentioning

confidence: 99%

An automatically curated first-principles database of ferroelectrics

et al. 2020

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Ferroelectric materials have technological applications in information storage and electronic devices. The ferroelectric polar phase can be controlled with external fields, chemical substitution and sizeeffects in bulk and ultrathin film form, providing a platform for future technologies and for exploratory research. In this work, we integrate spin-polarized density functional theory (DFT) calculations, crystal structure databases, symmetry tools, workflow software, and a custom analysis toolkit to build a library of known, previously-proposed, and newly-proposed ferroelectric materials. With our automated workflow, we screen over 67,000 candidate materials from the Materials Project database to generate a dataset of 255 ferroelectric candidates, and propose 126 new ferroelectric materials. We benchmark our results against experimental data and previous first-principles results. The data provided includes atomic structures, output files, and DFT values of band gaps, energies, and the spontaneous polarization for each ferroelectric candidate. We contribute our workflow and analysis code to the opensource python packages atomate and pymatgen so others can conduct analogous symmetry driven searches for ferroelectrics and related phenomena. references Scientific Data | (2020) 7:72 | https://doi.

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Prediction of new displacive ferroelectrics through systematic pseudosymmetry search. Results for materials with Pba2 and Pmc2₁ symmetry

Cited by 28 publications

References 36 publications

Methods for pseudosymmetry evaluation: a comparison between the atomic displacements and electron density approaches

Methods for pseudosymmetry evaluation: a comparison between the atomic displacements and electron density approaches

Ab initiostudy of proper topological ferroelectricity in layered perovskite La2Ti2O7

An automatically curated first-principles database of ferroelectrics

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