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Sculpting the band gap: a computational approach
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates that yield desired electronic density of states. Using tight-binding models, we show that thi...
Tallennettuna:
| Julkaisussa: | Sci Rep |
|---|---|
| Päätekijät: | , , |
| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
Nature Publishing Group
2015
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| Aiheet: | |
| Linkit: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4614684/ https://ncbi.nlm.nih.gov/pubmed/26490203 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep15522 |
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