High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO(3) perovskites

ABO(3) perovskites are oxide materials that are used for a variety of applications such as solid oxide fuel cells, piezo-, ferro-electricity and water splitting. Due to their remarkable stability with respect to cation substitution, new compounds for such applications potentially await discovery. In...

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Bibliographic Details
Published in:Sci Data
Main Authors: Emery, Antoine A., Wolverton, Chris
Format: Artigo
Language:Inglês
Published: Nature Publishing Group 2017
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Data Descriptor
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC5644373/
https://ncbi.nlm.nih.gov/pubmed/29039848
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/sdata.2017.153
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