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Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO(3)
Using first-principles total energy calculations we have evaluated the thermodynamics and the electronic properties of intrinsic vacancy defects in orthorhombic CaZrO(3). Charge density calculations and the atoms-in-molecules concept are used to elucidate the changes in electronic properties of CaZr...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5559480/ https://www.ncbi.nlm.nih.gov/pubmed/28814714 http://dx.doi.org/10.1038/s41598-017-08189-2 |
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author | Alay-e-Abbas, Syed Muhammad Nazir, Safdar Cottenier, Stefaan Shaukat, Ali |
author_facet | Alay-e-Abbas, Syed Muhammad Nazir, Safdar Cottenier, Stefaan Shaukat, Ali |
author_sort | Alay-e-Abbas, Syed Muhammad |
collection | PubMed |
description | Using first-principles total energy calculations we have evaluated the thermodynamics and the electronic properties of intrinsic vacancy defects in orthorhombic CaZrO(3). Charge density calculations and the atoms-in-molecules concept are used to elucidate the changes in electronic properties of CaZrO(3) upon the introduction of vacancy defects. We explore the chemical stability and defect formation energies of charge-neutral as well as of charged intrinsic vacancies under various synthesis conditions and also present full and partial Schottky reaction energies. The calculated electronic properties indicate that hole-doped state can be achieved in charge neutral Ca vacancy containing CaZrO(3) under oxidation condition, while reduction condition allows to control the electrical conductivity of CaZrO(3) depending on the charge state and concentration of oxygen vacancies. The clustering of neutral oxygen vacancies in CaZrO(3) is examined as well. This provides useful information for tailoring the electronic properties of this material. We show that intentional incorporation of various forms of intrinsic vacancy defects in CaZrO(3) allows to considerably modify its electronic properties, making this material suitable for a wide range of applications. |
format | Online Article Text |
id | pubmed-5559480 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-55594802017-08-18 Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO(3) Alay-e-Abbas, Syed Muhammad Nazir, Safdar Cottenier, Stefaan Shaukat, Ali Sci Rep Article Using first-principles total energy calculations we have evaluated the thermodynamics and the electronic properties of intrinsic vacancy defects in orthorhombic CaZrO(3). Charge density calculations and the atoms-in-molecules concept are used to elucidate the changes in electronic properties of CaZrO(3) upon the introduction of vacancy defects. We explore the chemical stability and defect formation energies of charge-neutral as well as of charged intrinsic vacancies under various synthesis conditions and also present full and partial Schottky reaction energies. The calculated electronic properties indicate that hole-doped state can be achieved in charge neutral Ca vacancy containing CaZrO(3) under oxidation condition, while reduction condition allows to control the electrical conductivity of CaZrO(3) depending on the charge state and concentration of oxygen vacancies. The clustering of neutral oxygen vacancies in CaZrO(3) is examined as well. This provides useful information for tailoring the electronic properties of this material. We show that intentional incorporation of various forms of intrinsic vacancy defects in CaZrO(3) allows to considerably modify its electronic properties, making this material suitable for a wide range of applications. Nature Publishing Group UK 2017-08-16 /pmc/articles/PMC5559480/ /pubmed/28814714 http://dx.doi.org/10.1038/s41598-017-08189-2 Text en © The Author(s) 2017 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Alay-e-Abbas, Syed Muhammad Nazir, Safdar Cottenier, Stefaan Shaukat, Ali Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO(3) |
title | Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO(3) |
title_full | Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO(3) |
title_fullStr | Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO(3) |
title_full_unstemmed | Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO(3) |
title_short | Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO(3) |
title_sort | evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in cazro(3) |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5559480/ https://www.ncbi.nlm.nih.gov/pubmed/28814714 http://dx.doi.org/10.1038/s41598-017-08189-2 |
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