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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 and gold 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 publication. A version is also 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

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