Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids

For most inorganic solids, very few dense polymorphs and no low-density polymorphs are observed. Taking a wide range of tetrahedrally-coordinated binary solids (e.g., ZnO, GaN) as a prototypical system, we show that the apparent scarcity of low- density polymorphs is not due to significant structura...

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Autores: Zwijnenburg, M. A., Illas i Riera, Francesc, Bromley, Stefan Thomas
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2010
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/137963
Acceso en línea:https://hdl.handle.net/2445/137963
Access Level:acceso abierto
Palabra clave:Polímers inorgànics
Inorganic polymers
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spelling Apparent Scarcity of Low-Density Polymorphs of Inorganic SolidsZwijnenburg, M. A.Illas i Riera, FrancescBromley, Stefan ThomasPolímers inorgànicsInorganic polymersFor most inorganic solids, very few dense polymorphs and no low-density polymorphs are observed. Taking a wide range of tetrahedrally-coordinated binary solids (e.g., ZnO, GaN) as a prototypical system, we show that the apparent scarcity of low- density polymorphs is not due to significant structural or energetic limitations. Using databases of periodic networks as sources of novel crystal structures, followed by ab initio energy minimization, we predict a dense spectrum of low-density low-energy polymorphs. The diverse range of materials considered indicates that this is likely to be a general phenomenon.American Physical Society2019201920102019info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion4 p.application/pdfhttps://hdl.handle.net/2445/137963Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésReproducció del document publicat a: https://doi.org/10.1103/PhysRevLett.104.175503Physical Review Letters, 2010, vol. 104 , num. 17, p. 175503https://doi.org/10.1103/PhysRevLett.104.175503(c) American Physical Society, 2010info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1379632026-05-29T05:05:01Z
dc.title.none.fl_str_mv Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids
title Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids
spellingShingle Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids
Zwijnenburg, M. A.
Polímers inorgànics
Inorganic polymers
title_short Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids
title_full Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids
title_fullStr Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids
title_full_unstemmed Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids
title_sort Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids
dc.creator.none.fl_str_mv Zwijnenburg, M. A.
Illas i Riera, Francesc
Bromley, Stefan Thomas
author Zwijnenburg, M. A.
author_facet Zwijnenburg, M. A.
Illas i Riera, Francesc
Bromley, Stefan Thomas
author_role author
author2 Illas i Riera, Francesc
Bromley, Stefan Thomas
author2_role author
author
dc.subject.none.fl_str_mv Polímers inorgànics
Inorganic polymers
topic Polímers inorgànics
Inorganic polymers
description For most inorganic solids, very few dense polymorphs and no low-density polymorphs are observed. Taking a wide range of tetrahedrally-coordinated binary solids (e.g., ZnO, GaN) as a prototypical system, we show that the apparent scarcity of low- density polymorphs is not due to significant structural or energetic limitations. Using databases of periodic networks as sources of novel crystal structures, followed by ab initio energy minimization, we predict a dense spectrum of low-density low-energy polymorphs. The diverse range of materials considered indicates that this is likely to be a general phenomenon.
publishDate 2010
dc.date.none.fl_str_mv 2010
2019
2019
2019
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/137963
url https://hdl.handle.net/2445/137963
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.1103/PhysRevLett.104.175503
Physical Review Letters, 2010, vol. 104 , num. 17, p. 175503
https://doi.org/10.1103/PhysRevLett.104.175503
dc.rights.none.fl_str_mv (c) American Physical Society, 2010
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Physical Society, 2010
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 4 p.
application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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