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Issue 11, 2016
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Preparation and characterization of a possible topological insulator BiYO3: experiment versus theory

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Abstract

The Bi–Y–O system has been investigated by X-ray powder diffraction, electron diffraction, UV-vis and IR experiments. A metastable cubic high temperature phase of BiYO3 with fluorite-type structure has been structurally characterized for the first time and shows a large band gap of ∼5.9 eV. A unified description for the numerous structural variants discovered in the Bi–Y–O system is established within the symmetry breaking approach. This rich structural phenomenon makes the Bi–Y–O system a promising candidate in the search for new topological insulators for applications. On this basis, a long standing controversy on the phase diagram of the Bi–Y–O system has been solved. Our DFT calculations predict a high pressure phase for BiYO3 with perovskite (ABO3) structure and ordering of Bi and Y on the A and B sites, respectively. However, our analysis of the nature of the low energy electronic structure shows that this phase is not a suitable candidate for a topological insulator.

Graphical abstract: Preparation and characterization of a possible topological insulator BiYO3: experiment versus theory

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Publication details

The article was received on 25 Dec 2015, accepted on 19 Feb 2016 and first published on 22 Feb 2016


Article type: Paper
DOI: 10.1039/C5CP07976D
Citation: Phys. Chem. Chem. Phys., 2016,18, 8205-8211
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    Preparation and characterization of a possible topological insulator BiYO3: experiment versus theory

    Y. Zhang, S. Deng, M. Pan, M. Lei, X. Kan, Y. Ding, Y. Zhao and J. Köhler, Phys. Chem. Chem. Phys., 2016, 18, 8205
    DOI: 10.1039/C5CP07976D

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