Visualizing lone pairs and quantifying their bonding in solids with tight-binding Wannier models from first principles
Lone pairs critically influence material properties, from local structure to bonding interactions, yet their direct visualization in solids has remained elusive. We address this gap with a method using Wannier functions and Hamiltonian rotation. Bonding analyses have also been constrained by the use...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2025-01-01
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| Series: | JPhys Materials |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2515-7639/adc33e |
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