Effects of state filling and localization on chemical expansion in praseodymium-oxide perovskites

Author:

Yong Adrian Xiao Bin12ORCID,Anderson Lawrence O.12ORCID,Perry Nicola H.12ORCID,Ertekin Elif23ORCID

Affiliation:

1. Department of Materials Science and Engineering, University of Illinois Urbana-Champaign, Urbana, Illinois, USA

2. Materials Research Laboratory, University of Illinois Urbana-Champaign, Urbana, Illinois, USA

3. Department of Mechanical Science and Engineering, University of Illinois Urbana-Champaign, Urbana, Illinois, USA

Abstract

Computational study of Pr-based perovskites supported by experiments uncovering insights and design principles for chemical expansion. Hole location on oxygen is highlighted as a route to achieving near-zero chemical expansion.

Funder

National Science Foundation

Engineer Research and Development Center

University of Illinois at Urbana-Champaign

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

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