Cargando…
Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction
A major issue that prevents a full understanding of heterogeneous materials is the lack of systematic first-principles methods to consistently predict energetics and electronic properties of reconstructed interfaces. In this work we address this problem with an efficient and accurate computational s...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2021
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7864966/ https://www.ncbi.nlm.nih.gov/pubmed/33547276 http://dx.doi.org/10.1038/s41467-020-20855-0 |