An automatically curated first-principles database of ferroelectrics.

Scientific Data
Tess E SmidtJeffrey B Neaton

Abstract

Ferroelectric materials have technological applications in information storage and electronic devices. The ferroelectric polar phase can be controlled with external fields, chemical substitution and size-effects 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 open-source python packages atomate and pymatgen so others can conduct analogous symmetry driven searches for ferroelectrics and related...Continue Reading

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Jan 15, 1993·Physical Review. B, Condensed Matter·R D King-Smith, D Vanderbilt
Aug 15, 1993·Physical Review. B, Condensed Matter·D Vanderbilt, R D King-Smith
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Aug 6, 2000·Acta Crystallographica. Section B, Structural Science·J M IgartuaJ M Perez-Mato
Nov 29, 2002·Acta Crystallographica. Section B, Structural Science·E KroumovaJ M Perez-Mato
Jan 26, 2006·Acta Crystallographica. Section B, Structural Science·S C Abrahams
Feb 21, 2006·Acta Crystallographica. Section A, Foundations of Crystallography·Mois I AroyoHans Wondratschek
Dec 12, 2012·Physical Review Letters·Joseph W BennettDavid Vanderbilt
Nov 20, 2014·Physical Chemistry Chemical Physics : PCCP·Alexander P YelisseyevDmitry Y Naumov
Oct 10, 2015·Scientific Data·Maarten de JongKristin Aslaug Persson
Mar 8, 2017·Proceedings of the National Academy of Sciences of the United States of America·Qimin YanJeffrey B Neaton
Jan 1, 2018·Physical Review. B·Kevin F Garrity

❮ Previous
Next ❯

Citations

Apr 25, 2021·Proceedings of the National Academy of Sciences of the United States of America·Maxime MarkovGeoffroy Hautier

❮ Previous
Next ❯

Software Mentioned

vbms
VASP
spglib
Vienna Ab initio Software Package ( VASP )
pymatgen
Structure Relations Crystallographic Server
zval
scipy
atomate
FireWorks

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
Laura Y Kraya, Ramsey Kraya
© 2021 Meta ULC. All rights reserved