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: | , , , , |
---|---|
Format: | Article |
Language: | English |
Published: |
Nature Portfolio
2023-04-01
|
Series: | npj Computational Materials |
Online Access: | https://doi.org/10.1038/s41524-023-01019-2 |