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