Imperfections are not 0 K: free energy of point defects in crystals-Reference-Cited by-同舟云学术

Imperfections are not 0 K: free energy of point defects in crystals

Published:2023 Issue:17 Volume:52 Page:5812-5826
ISSN:0306-0012
Container-title:Chemical Society Reviews
language:en
Short-container-title:Chem. Soc. Rev.

Author:

Mosquera-Lois Irea¹^ORCID,Kavanagh Seán R.¹²^ORCID,Klarbring Johan¹³,Tolborg Kasper¹⁴^ORCID,Walsh Aron¹⁵^ORCID

Affiliation:

1. Thomas Young Centre & Department of Materials, Imperial College London, London SW7 2AZ, UK

2. Thomas Young Centre & Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK

3. Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83, Linköping, Sweden

4. I-X, Imperial College London, London W12 0BZ, UK

5. Department of Physics, Ewha Womans University, Seoul 03760, Korea

Abstract

Temperature plays an important role in the formation of point defects. We review different contributions to defect free energies and how to model them, outlining strategies to reduce the associated computational burden.

Funder

Engineering and Physical Sciences Research Council

Svenska Forskningsrådet Formas

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CS/D3CS00432E

Reference163 articles.

1. Thermodynamics of Electrochemical Lithium Storage

2. Low electronic conductivity of Li7La3Zr2O12 solid electrolytes from first principles

3. Statistics of the Recombinations of Holes and Electrons

4. Upper limit to the photovoltaic efficiency of imperfect crystals from first principles

5. Defect Engineering for Fuel‐Cell Electrocatalysts

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