Effect of exchange-correlation functionals on the estimation of migration barriers in battery materials
Abstract Facile ionic mobility within host frameworks is crucial to the design of high-energy-density batteries with high-power-densities, where the migration barrier (E m ) is the governing factor. Here, we assess the accuracy and computational performance of generalized gradient approximation (GGA...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-07-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-022-00837-0 |