Sampling Polymorphs of Ionic Solids using Random Superlattices

Stevanović, Vladan

doi:10.1103/PhysRevLett.116.075503

Title: Sampling Polymorphs of Ionic Solids using Random Superlattices

Journal Article · Fri Feb 19 00:00:00 EST 2016 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.116.075503· OSTI ID:1371209

Stevanović, Vladan ^[1]

Colorado School of Mines, Golden, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)

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. Here, 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 SnO₂ 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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC36-99GO10337

OSTI ID:: 1371209

Alternate ID(s):: OSTI ID: 1238409

Journal Information:: Physical Review Letters, Vol. 116, Issue 7; Related Information: CNGMD partners with National Renewable Energy Laboratory (lead); Colorado School of Mines; Harvard University; Lawrence Berkeley National Laboratory; Massachusetts Institute of Technology; Oregon State University; SLAC National Accelerator Laboratory; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 36 works

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Connection between Mott physics and crystal structure in a series of transition metal binary compounds Lanatà, Nicola; Lee, Tsung-Han; Yao, Yong-Xin npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0169-0	journal	March 2019
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Correlated materials design: prospects and challenges Adler, Ran; Kang, Chang-Jong; Yee, Chuck-Hou Reports on Progress in Physics, Vol. 82, Issue 1 https://doi.org/10.1088/1361-6633/aadca4	journal	December 2018
Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis Stevanović, Vladan; Trottier, Ryan; Musgrave, Charles Physical Review Materials, Vol. 2, Issue 3 https://doi.org/10.1103/physrevmaterials.2.033802	journal	March 2018
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Structure Prediction Drives Materials Discovery Oganov, Artem; Pickard, Christopher; Zhu, Qiang Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.39313	text	January 2019
Correlated materials design: prospects and challenges Adler, Ran; Kang, Chang-Jong; Yee, Chuck-Hou arXiv https://doi.org/10.48550/arxiv.1807.00398	text	January 2018

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Title: Sampling Polymorphs of Ionic Solids using Random Superlattices

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