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Robert A. Evarestov, Andrei V. Bandura and Dmitrii D. Kuruch BaTiO3-based nanolayers and nanotubes: First-principles calculations Journal of Computational Chemistry 34

Article first published online: 20 SEP 2012 | DOI: 10.1002/jcc.23115

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The structure and stability of BaTiO3 (BTO)- based nanolayers and nanotubes (NTs) are studied by means of hybrid density functional theory. The different faces of the cubic and ferroelectric BTO phases are used for the nanolayer and NT modeling. The obtained results reveal that the ferroelectric distortion persists in nanolayers, but it does not appear in single-wall NTs. The comparison of BTO-based and SrTiO3-based NTs shows the inequality in relative stability of two possible surface terminations.

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