Understanding chemical expansion in perovskite-structured oxides
Author:
Affiliation:
1. Department of Nuclear Science and Engineering
2. MIT
3. Cambridge
4. USA
5. School of Chemistry
6. Department of Materials Science and Engineering
7. International Institute for Carbon Neutral Energy Research (I2CNER)
Abstract
Chemical expansion in perovskite materials was studied by using density functional theory, molecular dynamics and empirical models.
Funder
Advanced Scientific Computing Research
Directorate for Computer and Information Science and Engineering
Advanced Research Projects Agency - Energy
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05885B
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