Phys. Rev. B 94, 245425 (2016) - Surface-hydrogen-induced metallization and rumpling in thin $\mathrm{BaTi}{\mathrm{O}}_{3}$ films

Surface-hydrogen-induced metallization and rumpling in thin $BaTi O_{3}$ films

K. D. Fredrickson and A. A. Demkov

Phys. Rev. B 94, 245425 – Published 20 December 2016

Abstract

We study theoretically metallization and polarization enhancement effects of H adsorption at the $Ti O_{2}$ -terminated (001) $BaTi O_{3}$ (BTO) surface. The clean BTO slab does not polarize because the slab is too thin to support a ferroelectric state. We find that the metallization of the surface is a strong function of hydrogen coverage and that the insulating surfaces do not support a rumpling or polarization in BTO films, whereas all metallic surfaces do so. The donated charge from the adsorbed H transforms the $Ti O_{2}$ into a metallic capping layer, stabilizing the ferroelectric state.

Received 28 June 2016
Revised 7 November 2016

DOI:https://doi.org/10.1103/PhysRevB.94.245425

©2016 American Physical Society

Physics Subject Headings (PhySH)

Ferroelectricity First-principles calculations Surface states

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

K. D. Fredrickson^* and A. A. Demkov^†

Department of Physics, the University of Texas at Austin, Austin, Texas 78712, USA

^*Present address: Stanford University, Stanford, California 94305, USA.
^†demkov@physics.utexas.edu

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Issue

Vol. 94, Iss. 24 — 15 December 2016

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