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Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2020

Ferroelectric polarization switching induced from water adsorption in BaTiO 3 ultrathin films

Résumé

The influence of water on the out-of-plane polarization of BaTiO 3 (BTO) ultrathin films is studied by means of density functional theory calculations. The adsorption is investigated for different coverages on both terminations of BTO with, for each case, all possible states of polarization, namely paraelectric, polarized upward or polarized downward. We thus demonstrate different behavior as a function of the termination. While H 2 O adsorbs only dissociatively on the BaO termination, with a reinforced interaction compared to BTO without out-of-plane polarization, only molecular adsorption is observed on the TiO 2 termination. Besides, the presence of water is able to switch the polarization. Whatever the initial state of polarization, water induces a downward state on the BaO termination and an upward polarization on the TiO 2 one. A detailed analysis of this phenomenon is given.
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Dates et versions

hal-03022489 , version 1 (24-11-2020)

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Pierre-Marie Deleuze, Bruno Domenichini, Céline Dupont. Ferroelectric polarization switching induced from water adsorption in BaTiO 3 ultrathin films. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2020, 101, pp.075410. ⟨10.1103/PhysRevB.101.075410⟩. ⟨hal-03022489⟩
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