50a-1: 1-6 Sc(nh2)2 [F]

Shiozaki, Y.; Asahi, T.

doi:10.1007/978-3-540-31354-0_3

Organic Crystals, Liquid Crystals and Polymers

DOI: 10.1007/978-3-540-31354-0_3

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50a-1: 1-6 Sc(nh2)2 [F]

Y. Shiozaki¹,

T. Asahi²

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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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An automatically curated first-principles database of ferroelectrics

et al. 2020

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50a-1: 1-6 Sc(nh2)2 [F]

Cited by 1 publication

References 50 publications

An automatically curated first-principles database of ferroelectrics

An automatically curated first-principles database of ferroelectrics

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