Matches in SemOpenAlex for { <https://semopenalex.org/work/W3010383729> ?p ?o ?g. }
- W3010383729 abstract "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 phenomena." @default.
- W3010383729 created "2020-03-13" @default.
- W3010383729 creator A5000868233 @default.
- W3010383729 creator A5002883086 @default.
- W3010383729 creator A5062301881 @default.
- W3010383729 creator A5080560042 @default.
- W3010383729 creator A5082968616 @default.
- W3010383729 date "2020-03-03" @default.
- W3010383729 modified "2023-10-03" @default.
- W3010383729 title "An automatically curated first-principles database of ferroelectrics" @default.
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- W3010383729 doi "https://doi.org/10.1038/s41597-020-0407-9" @default.
- W3010383729 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7054578" @default.
- W3010383729 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32127531" @default.
- W3010383729 hasPublicationYear "2020" @default.
- W3010383729 type Work @default.
- W3010383729 sameAs 3010383729 @default.