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Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids

Zwijnenburg, MA; Illas, F; Bromley, ST; (2010) Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids. PHYS REV LETT , 104 (17) , Article 175503. 10.1103/PhysRevLett.104.175503. Green open access

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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.

Type: Article
Title: Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevLett.104.175503
Publisher version: http://dx.doi.org/10.1103/PhysRevLett.104.175503
Language: English
Additional information: © 2010 The American Physical Society
Keywords: PERIODIC TETRAHEDRAL FRAMEWORKS, AUGMENTED-WAVE METHOD, ZINC-OXIDE, ENUMERATION, PRESSURE
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
URI: http://discovery.ucl.ac.uk/id/eprint/702863
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