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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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Bibliografiske detaljer
Udgivet i:Nat Commun
Main Authors: Balachandran, Prasanna V., Young, Joshua, Lookman, Turab, Rondinelli, James M.
Format: Artigo
Sprog:Inglês
Udgivet: Nature Publishing Group 2017
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5321684/
https://ncbi.nlm.nih.gov/pubmed/28211456
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/ncomms14282
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