Bandgap Engineering in the Configurational Space of Solid Solutions via Machine Learning: (Mg,Zn)O Case Study

[Image: see text] Computer simulations of alloys’ properties often require calculations in a large space of configurations in a supercell of the crystal structure. A common approach is to map density functional theory results into a simplified interaction model using so-called cluster expansions, wh...

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Detalles Bibliográficos
Autores principales: Midgley, Scott D., Hamad, Said, Butler, Keith T., Grau-Crespo, Ricardo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8279729/
https://www.ncbi.nlm.nih.gov/pubmed/34032426
http://dx.doi.org/10.1021/acs.jpclett.1c01031

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8279729/
https://www.ncbi.nlm.nih.gov/pubmed/34032426
http://dx.doi.org/10.1021/acs.jpclett.1c01031

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