Rebuttal to "density functional theory investigation of site prediction of Fe substitution in barium titanate"

© 2014 Elsevier Ltd and Techna Group S.r.l. All rights reserved. Through this letter to the editor (Rebuttal), we had given our explanation for the queries raised by Professor Juan J. Meléndez commenting on the high substitution energies, the small simulation supercells, and the inconsistence of exp...

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Main Authors:	Nimmanpipug,P., Srisombat,L.O., Saelor,A., Lee,V.S., Pramchu,S., Laosiritaworn,Y.
Format:	Article
Published:	Elsevier Limited 2015
Subjects:	Surfaces, Coatings and Films Materials Chemistry Electronic, Optical and Magnetic Materials Ceramics and Composites Process Chemistry and Technology
Online Access:	http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84912526991&origin=inward http://cmuir.cmu.ac.th/handle/6653943832/38814
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Institution:	Chiang Mai University

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spelling	th-cmuir.6653943832-388142015-06-16T07:54:18Z Rebuttal to "density functional theory investigation of site prediction of Fe substitution in barium titanate" Nimmanpipug,P. Srisombat,L.O. Saelor,A. Lee,V.S. Pramchu,S. Laosiritaworn,Y. Surfaces, Coatings and Films Materials Chemistry Electronic, Optical and Magnetic Materials Ceramics and Composites Process Chemistry and Technology © 2014 Elsevier Ltd and Techna Group S.r.l. All rights reserved. Through this letter to the editor (Rebuttal), we had given our explanation for the queries raised by Professor Juan J. Meléndez commenting on the high substitution energies, the small simulation supercells, and the inconsistence of experimental data and simulation results. We agree with the comment that applying a "chemical potential diagram" is a general way to study defect system. However, there are some experimental concerns on "what the initial materials should be used", whereas many degrees of freedom become feasible. Therefore, the formation energy equation (with foreign atoms substitution) cannot be trivially answered by the formation energy within a chemical potential diagram framework, unlike substitution energy calculated directly from our suggested chemical equation. We explain in the details on our approach and confirm the validity of our main equation; FeO+Ba8Ti8O23→Ba8Ti7FeO23+TiO2 for the substitution energy with 2×2×2 supercell size which the results still show some suggestive trends. 2015-06-16T07:54:18Z 2015-06-16T07:54:18Z 2014-01-01 Article 02728842 2-s2.0-84912526991 10.1016/j.ceramint.2014.07.078 http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84912526991&origin=inward http://cmuir.cmu.ac.th/handle/6653943832/38814 Elsevier Limited
institution	Chiang Mai University
building	Chiang Mai University Library
country	Thailand
collection	CMU Intellectual Repository
topic	Surfaces, Coatings and Films Materials Chemistry Electronic, Optical and Magnetic Materials Ceramics and Composites Process Chemistry and Technology
spellingShingle	Surfaces, Coatings and Films Materials Chemistry Electronic, Optical and Magnetic Materials Ceramics and Composites Process Chemistry and Technology Nimmanpipug,P. Srisombat,L.O. Saelor,A. Lee,V.S. Pramchu,S. Laosiritaworn,Y. Rebuttal to "density functional theory investigation of site prediction of Fe substitution in barium titanate"
description	© 2014 Elsevier Ltd and Techna Group S.r.l. All rights reserved. Through this letter to the editor (Rebuttal), we had given our explanation for the queries raised by Professor Juan J. Meléndez commenting on the high substitution energies, the small simulation supercells, and the inconsistence of experimental data and simulation results. We agree with the comment that applying a "chemical potential diagram" is a general way to study defect system. However, there are some experimental concerns on "what the initial materials should be used", whereas many degrees of freedom become feasible. Therefore, the formation energy equation (with foreign atoms substitution) cannot be trivially answered by the formation energy within a chemical potential diagram framework, unlike substitution energy calculated directly from our suggested chemical equation. We explain in the details on our approach and confirm the validity of our main equation; FeO+Ba8Ti8O23→Ba8Ti7FeO23+TiO2 for the substitution energy with 2×2×2 supercell size which the results still show some suggestive trends.
format	Article
author	Nimmanpipug,P. Srisombat,L.O. Saelor,A. Lee,V.S. Pramchu,S. Laosiritaworn,Y.
author_facet	Nimmanpipug,P. Srisombat,L.O. Saelor,A. Lee,V.S. Pramchu,S. Laosiritaworn,Y.
author_sort	Nimmanpipug,P.
title	Rebuttal to "density functional theory investigation of site prediction of Fe substitution in barium titanate"
title_short	Rebuttal to "density functional theory investigation of site prediction of Fe substitution in barium titanate"
title_full	Rebuttal to "density functional theory investigation of site prediction of Fe substitution in barium titanate"
title_fullStr	Rebuttal to "density functional theory investigation of site prediction of Fe substitution in barium titanate"
title_full_unstemmed	Rebuttal to "density functional theory investigation of site prediction of Fe substitution in barium titanate"
title_sort	rebuttal to "density functional theory investigation of site prediction of fe substitution in barium titanate"
publisher	Elsevier Limited
publishDate	2015
url	http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84912526991&origin=inward http://cmuir.cmu.ac.th/handle/6653943832/38814
_version_	1681421541743525888

Rebuttal to "density functional theory investigation of site prediction of Fe substitution in barium titanate"

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