Learning from data to design functional materials without inversion symmetry

Accelerating the search for functional materials is a challenging problem. Here we develop an informatics-guided ab initio approach to accelerate the design and discovery of noncentrosymmetric materials. The workflow integrates group theory, informatics and density-functional theory to uncover desig...

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Detalles Bibliográficos
Autores principales: Balachandran, Prasanna V., Young, Joshua, Lookman, Turab, Rondinelli, James M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5321684/
https://www.ncbi.nlm.nih.gov/pubmed/28211456
http://dx.doi.org/10.1038/ncomms14282

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5321684/
https://www.ncbi.nlm.nih.gov/pubmed/28211456
http://dx.doi.org/10.1038/ncomms14282

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