Finite-size correction for slab supercell calculations of materials with spontaneous polarization
Abstract The repeated slab approach has become a de facto standard to accurately describe surface properties of materials by density functional theory calculations with periodic boundary conditions. For materials exhibiting spontaneous polarization, we show that the conventional scheme of passivatio...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2021-04-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-021-00529-1 |