Ferroelectric order in hybrid organic-inorganic perovskite NH4PbI3 with non-polar molecules and small tolerance factor
Abstract The appropriate theoretical picture of describing the ferroelectric order in hybrid organic-inorganic perovskite remains attractive and under intense debate. We rationalize the interaction between organic molecule sublattice and inorganic frame from first-principles. Through systematic inve...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-04-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-01019-2 |