Screening for high-performance piezoelectrics using high-throughput density functional theory

Screening for high-performance piezoelectrics using high-throughput density functional theory

We present a large-scale density functional theory (DFT) investigation of the ABO3 chemical space in the perovskite crystal structure, with the aim of identifying those that are relevant for forming piezoelectric materials. Screening criteria on the DFT results are used to select 49 compositions, wh...

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Bibliographic Details
Main Authors: Armiento, Rickard R., Kozinsky, Boris, Fornari, Marco, Ceder, Gerbrand
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Article
Language:en_US
Published: American Physical Society 2011
Online Access:http://hdl.handle.net/1721.1/67018
https://orcid.org/0000-0002-5571-0814

Internet

http://hdl.handle.net/1721.1/67018
https://orcid.org/0000-0002-5571-0814

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