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...

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Detalles Bibliográficos
Autores principales: Li, Xinru, Zhang, Zeying, Zhang, Hongbin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: RSC 2019
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9419158/
https://www.ncbi.nlm.nih.gov/pubmed/36134001
http://dx.doi.org/10.1039/c9na00588a

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