Finite-size effects on ferroelectricity in rhombohedral HfO2

Francesco Delodovici, Paolo Barone, and Silvia Picozzi
Phys. Rev. B 106, 115438 – Published 29 September 2022

Abstract

In this work we analyze the finite-size effects on the structural properties and on the polarization of th e rhombohedral phase of HfO2 subjected to a biaxial compressive strain. We show how the presence of surface charges affects the polarization, leading to a strong reduction with respect to its bulk value. This reduction can be ascribed to two mechanisms: (i) the coupling between compressive strain and the phase-transition order parameter; (ii) the changes in the ferroelectric distortion. We give two alternative explanations of this phenomenon: From an atomistic point of view, analyzing the evolution of the bond lengths, and from a symmetryanalysis point of view, considering the changes in the amplitude of the symmetry-allowed distortions, when a slab configuration is considered. These results are in dependent of the slabthickness in the considered range, suggesting the absence of a critical thickness for ferroelectricity in HfO2, in agreement with the proposed improper nature of hafnia ferroelectricity.

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  • Received 12 April 2022
  • Revised 9 August 2022
  • Accepted 19 September 2022

DOI:https://doi.org/10.1103/PhysRevB.106.115438

©2022 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Francesco Delodovici1,2, Paolo Barone3, and Silvia Picozzi2

  • 1Université Paris-Saclay, CentraleSupélec, CNRS, Laboratoire SPMS, 91190, Gif-sur-Yvette, France
  • 2Consiglio Nazionale delle Ricerche CNR-SPIN, c/o Università degli Studi G. D'Annunzio, I-66100 Chieti, Italy
  • 3Consiglio Nazionale delle Ricerche CNR-SPIN, Area della Ricerca di Tor Vergata, Via del Fosso del Cavaliere, 100, I-00133 Rome, Italy

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Issue

Vol. 106, Iss. 11 — 15 September 2022

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