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• W2344484004 abstract "Polymorphism offers rich and virtually unexplored space for discovering novel functional materials. To harness this potential approaches capable of both exploring the space of polymorphs and assessing their realizability are needed. One such approach devised for partially ionic solids is presented. The structure prediction part is carried out by performing local density functional theory relaxations on a large set of random supperlattices (RSLs) with atoms distributed randomly over different planes in a way that favors cation-anion coordination. Applying the RSL sampling on MgO, ZnO, and ${mathrm{SnO}}_{2}$ reveals that the resulting probability of occurrence of a given structure offers a measure of its realizability explaining fully the experimentally observed, metastable polymorphs in these three systems." @default.
• W2344484004 created "2016-06-24" @default.
• W2344484004 creator A5012241821 @default.
• W2344484004 date "2016-02-19" @default.
• W2344484004 modified "2023-10-15" @default.
• W2344484004 title "Sampling Polymorphs of Ionic Solids using Random Superlattices" @default.
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• W2344484004 doi "https://doi.org/10.1103/physrevlett.116.075503" @default.
• W2344484004 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26943545" @default.
• W2344484004 hasPublicationYear "2016" @default.
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