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2010-04-30

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/137963

Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids

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https://doi.org/10.1103/PhysRevLett.104.175503

Abstract

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.

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Polímers inorgànics

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Inorganic polymers

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Articles publicats en revistes (Ciència dels Materials i Química Física)
Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))

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ZWIJNENBURG, M. A., ILLAS I RIERA, Francesc i BROMLEY, Stefan Thomas. Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids. Physical Review Letters. 2010. Vol. 104, núm. 17, pàgs. 175503. ISSN 0031-9007. [consulta: 8 de maig de 2026]. Disponible a: https://hdl.handle.net/2445/137963

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