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High throughput study on magnetic ground states with Hubbard U corrections in transition metal dihalide monolayers
We present a high throughput study of the magnetic ground states for 90 transition metal dihalide monolayers TMX(2) using density functional theory based on a collection of Hubbard U values. Stable geometrical phases between 2H and 1T are first determined. Spin-polarized calculations show that 50 ou...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
RSC
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9419158/ https://www.ncbi.nlm.nih.gov/pubmed/36134001 http://dx.doi.org/10.1039/c9na00588a |