Sampling Polymorphs of Ionic Solids using Random Superlattices
- 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.
- 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
Web of Science
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