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  Uncovering the Thermo-Kinetic Origins of Phase Ordering in Mixed-Valence Antimony Tetroxide by First-Principles Modeling

Kim, C.-E., Yoo, S.-H., Bahr, D. F., Stampfl, C., & Soon, A. (2017). Uncovering the Thermo-Kinetic Origins of Phase Ordering in Mixed-Valence Antimony Tetroxide by First-Principles Modeling. Inorganic Chemistry, 56(11), 6545-6550. doi:10.1021/acs.inorgchem.7b00661.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-64FC-3 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-6E89-A
Genre: Journal Article

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 Creators:
Kim, Chang-Eun1, 2, Author              
Yoo, Su-Hyun1, 3, Author              
Bahr, David F.2, Author              
Stampfl, Catherine4, Author              
Soon, Aloysius1, 5, Author              
Affiliations:
1Department of Materials Science and Engineering, Yonsei University, Seoul, South Korea, persistent22              
2School of Materials Engineering, Purdue University, West Lafayette, IN, USA, persistent22              
3Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              
4The University of Sydney School of Physics, ou_persistent22              
5School of Physics, University of Sydney, Sydney, NSW, Australia, persistent22              

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Free keywords: TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; PERTURBATION-THEORY; BASIS-SET; CHEMISTRY; SOLIDS; OXIDESChemistry;
 Abstract: Phase ordering in the mixed-valence oxide Sb2O4 has been examined by density functional theory (DFT) calculations. We find that the ground-state total energies of the two phases (alpha and beta) are almost degenerate and are highly sensitive to the choice of the approximation to the exchange correlation (xc) functional used in our calculations. Interestingly, with the inclusion of the zero-point energy corrections, the a phase is predicted to be the ground state polymorph for most xc functionals used. We also illustrate the pronounced stereochemical activity of Sb in these polymorphs of Sb2O4, setting an exception to the Keve and Skapski rule. Here, we find that the actual bonding in the alpha phase is more asymmetric, while the anomalous stability of the beta phase could be rationalized from kinetic considerations. We find a non-negligible activation barrier for this alpha, beta phase transition, and the presence of a saddle point (beta phase) supports the separation of Sh(III) over a continuous phase transition, as observed in experiments.

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Language(s): eng - English
 Dates: 2017-06-05
 Publication Status: Published in print
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Degree: -

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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 56 (11) Sequence Number: - Start / End Page: 6545 - 6550 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669