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Candidate ferroelectrics via ab initio high-throughput screening of polar materials
Indexado
WoS WOS:001146001900001
Scopus SCOPUS_ID:85182594979
DOI 10.1038/S41524-023-01193-3
Año 2024
Tipo artículo de investigación

Citas Totales

Autores Afiliación Chile

Instituciones Chile

% Participación
Internacional

Autores
Afiliación Extranjera

Instituciones
Extranjeras


Abstract



Ferroelectrics are a class of polar and switchable functional materials with diverse applications, from microelectronics to energy conversion. Computational searches for new ferroelectric materials have been constrained by accurate prediction of the polarization and switchability with electric field, properties that, in principle, require a comparison with a nonpolar phase whose atomic-scale unit cell is continuously deformable from the polar ground state. For most polar materials, such a higher-symmetry nonpolar phase does not exist or is unknown. Here, we introduce a general high-throughput workflow that screens polar materials as potential ferroelectrics. We demonstrate our workflow on 1978 polar structures in the Materials Project database, for which we automatically generate a nonpolar reference structure using pseudosymmetries, and then compute the polarization difference and energy barrier between polar and nonpolar phases, comparing the predicted values to known ferroelectrics. Focusing on a subset of 182 potential ferroelectrics, we implement a systematic ranking strategy that prioritizes candidates with large polarization and small polar-nonpolar energy differences. To assess stability and synthesizability, we combine information including the computed formation energy above the convex hull, the Inorganic Crystal Structure Database id number, a previously reported machine learning-based synthesizability score, and ab initio phonon band structures. To distinguish between previously reported ferroelectrics, materials known for alternative applications, and lesser-known materials, we combine this ranking with a survey of the existing literature on these candidates through Google Scholar and Scopus databases, revealing similar to 130 promising materials uninvestigated as ferroelectric. Our workflow and large-scale high-throughput screening lays the groundwork for the discovery of novel ferroelectrics, revealing numerous candidates materials for future experimental and theoretical endeavors.

Revista



Revista ISSN
Npj Computational Materials 2057-3960

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Disciplinas de Investigación



WOS
Chemistry, Physical
Materials Science, Multidisciplinary
Scopus
Sin Disciplinas
SciELO
Sin Disciplinas

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Publicaciones WoS (Ediciones: ISSHP, ISTP, AHCI, SSCI, SCI), Scopus, SciELO Chile.

Colaboración Institucional



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Autores - Afiliación



Ord. Autor Género Institución - País
1 Ricci, Francesco - Lawrence Berkeley Natl Lab - Estados Unidos
UNIV CALIF BERKELEY - Estados Unidos
Lawrence Berkeley National Laboratory - Estados Unidos
University of California, Berkeley - Estados Unidos
2 Reyes-Lillo, S. E. Hombre Universidad Nacional Andrés Bello - Chile
3 Mack, Stephanie A. Mujer Lawrence Berkeley Natl Lab - Estados Unidos
UNIV CALIF BERKELEY - Estados Unidos
Lawrence Berkeley National Laboratory - Estados Unidos
University of California, Berkeley - Estados Unidos
4 Neaton, Jeffrey B. Hombre Lawrence Berkeley Natl Lab - Estados Unidos
UNIV CALIF BERKELEY - Estados Unidos
Kavli Energy NanoSci Inst Berkeley - Estados Unidos
Lawrence Berkeley National Laboratory - Estados Unidos
University of California, Berkeley - Estados Unidos
Kavli Energy Nanosciences Institute at Berkeley - Estados Unidos

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Financiamiento



Fuente
U.S. Department of Energy
Lawrence Berkeley National Laboratory
Office of Science
Division of Materials Sciences and Engineering
Basic Energy Sciences
U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division
U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences
ANID Fondecyt
ANID FONDECYT Regular Grant
U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory
DOE | SC | Basic Energy Sciences (BES)

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Agradecimientos



Agradecimiento
This work was primarily funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division under Contract No. DE-AC02-05-CH11231 (Materials Project program KC23MP) for the development of functional materials. Portions of the analysis were funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award DE-SC0020383. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05-CH11231 using NERSC award BES-matgen. S.E.R.-L. acknowledges support from ANID Fondecyt Regular grant number 1220986.
This work was primarily funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division under Contract No. DE-AC02-05-CH11231 (Materials Project program KC23MP) for the development of functional materials. Portions of the analysis were funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award DE-SC0020383. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05-CH11231 using NERSC award BES-matgen. S.E.R.-L. acknowledges support from ANID Fondecyt Regular grant number 1220986.

Muestra la fuente de financiamiento declarada en la publicación.