Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

The standard paradigm in computational materials science is INPUT: Structure; OUTPUT: Properties, which has yielded many successes but is ill-suited for exploring large areas of chemical and configurational hyperspace. We report a high-throughput screening procedure that uses compositional descripto...

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Detalles Bibliográficos
Autores principales: Davies, Daniel W., Butler, Keith T., Skelton, Jonathan M., Xie, Congwei, Oganov, Artem R., Walsh, Aron
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2017
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5883896/
https://www.ncbi.nlm.nih.gov/pubmed/29675149
http://dx.doi.org/10.1039/c7sc03961a

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5883896/
https://www.ncbi.nlm.nih.gov/pubmed/29675149
http://dx.doi.org/10.1039/c7sc03961a

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