Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian

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Takeshi Nishimatsu,^1,2 Umesh V. Waghmare,³ Yoshiyuki Kawazoe,² and David Vanderbilt¹
¹Department of Physics and Astronomy, Rutgers University, 136 Frelinghuysen Road, Piscataway, New Jersey 08544-8019, USA
²Institute for Materials Research (IMR), Tohoku University, Sendai 980-8577, Japan
³Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Jakkur, Bangalore, 560 064, India

Received 14 April 2008; revised 13 June 2008; published 4 September 2008

Anewly developed fast molecular dynamics method is applied to BaTiO₃ferroelectric thin-film capacitors with short-circuited electrodes or under applied voltage.The molecular dynamics simulations based on a first-principles effective Hamiltonianclarify that dead layers (or passive layers) between ferroelectrics andelectrodes markedly affect the properties of capacitors, and predict thatthe system is unable to hop between a uniformly polarizedferroelectric structure and a striped ferroelectric domain structure at lowtemperatures. Simulations of hysteresis loops of thin-film capacitors are alsoperformed, and their dependence on film thickness, epitaxial constraints, andelectrodes are discussed.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.78.104104
DOI:	10.1103/PhysRevB.78.104104
PACS:	77.80.Dj; 77.80.Fm; 64.70.Nd 77.80.Dj Ferroelectric domain structure; hysteresis 77.80.Fm Ferroelectric switching phenomena 64.70.Nd Structural transitions in nanoscale materials YEAR: 2008
KEYWORDS:	ab initio calculations, dielectric hysteresis, electric domains, electrodes, ferroelectric capacitors, molecular dynamics method, thin film capacitors

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