Condensed Matter, abstract
cond-mat/9712312

From: David Vanderbilt <dhv@physics.rutgers.edu>
Date: Mon, 29 Dec 1997 18:24:41 GMT   (19kb)

Electromechanical behavior of BaTiO3 from first principles

Authors: Alberto Garcia (Departmento de Fisica Aplicada II, Universidad del Pais Vasco, Bilbao, Spain), David Vanderbilt (Department of Physics and Astronomy, Rutgers University)
Comments: 3 pages, two-column style with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at this http URL
Subj-class: Materials Science

Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect of an electric field on the phase behavior is also illustrated by a simulation of the transformation of a rhombohedral domain into a tetragonal one under a strong field.

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