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First-principles modeling of ferroelectric capacitors via constrained displacement field calculations

Massimiliano Stengel, David Vanderbilt, and Nicola A. Spaldin
Phys. Rev. B 80, 224110 – Published 28 December 2009

Abstract

First-principles modeling of ferroelectric capacitors presents several technical challenges due to the coexistence of metallic electrodes, long-range electrostatic forces, and short-range interface chemistry. Here we show how these aspects can be efficiently and accurately rationalized by using a finite-field density-functional theory formalism in which the fundamental electrical variable is the displacement field D. By performing calculations on model Pt/BaTiO3/Pt and Au/BaZrO3/Au capacitors we demonstrate how the interface-specific and bulk-specific properties can be identified and rigorously separated. Then, we show how the electrical properties of capacitors of arbitrary thickness and geometry (symmetric or asymmetric) can be readily reconstructed by using such information. Finally, we show how useful observables such as polarization and dielectric, piezoelectric, and electrostrictive coefficients are easily evaluated as a byproduct of the above procedure. We apply this methodology to elucidate the relationship between chemical bonding, Schottky barriers and ferroelectric polarization at simple-metal/oxide interfaces. We find that BO2-electrode interfaces behave analogously to a layer of linear dielectric put in series with a bulklike perovskite film while a significant nonlinear effect occurs at AO-electrode interfaces.

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  • Received 17 August 2009

DOI:https://doi.org/10.1103/PhysRevB.80.224110

©2009 American Physical Society

Authors & Affiliations

Massimiliano Stengel1, David Vanderbilt2, and Nicola A. Spaldin3

  • 1Centre Européen de Calcul Atomique et Moléculaire (CECAM), Station 13, Bat. PPH, 1015 Lausanne, Switzerland
  • 2Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA
  • 3Materials Department, University of California, Santa Barbara, California 93106-5050, USA

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Issue

Vol. 80, Iss. 22 — 1 December 2009

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