Optimization of Coulomb energies in gigantic configurational spaces of multi-element ionic crystals
Abstract Most of the novel energy materials contain multiple elements occupying a single site in their lattice. The exceedingly large configurational space of these materials imposes challenges in determining low(est) energy structures. Coulomb energies of possible configurations generally show a sa...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-07-01
|
| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01690-7 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|