From: David Vanderbilt <dhv@physics.rutgers.edu> Date: Wed, 15 Mar 2000 16:21:40 GMT (27kb)
Authors:
Na Sai,
B. Meyer,
David Vanderbilt (Department of Physics and Astronomy, Rutgers University)
Comments: 4 pages, two-column style with 3 postscript figures embedded. Uses
REVTEX and epsf macros. Also available at
this http URL
Subj-class: Materials Science
Ternary cubic perovskite compounds of the form A_(1/3)A'_(1/3)A''_(1/3)BO_3 and AB_(1/3)B'_(1/3)B''_(1/3)O_3, in which the differentiated cations form an alternating series of monolayers, are studied using first-principles methods. Such compounds are representative of a possible new class of materials in which ferroelectricity is perturbed by compositional breaking of inversion symmetry. For isovalent substitution on either sublattice, the ferroelectric double-well potential is found to persist, but becomes sufficiently asymmetric that minority domains may no longer survive. The strength of the symmetry breaking is enormously stronger for heterovalent substitution, so that the double-well behavior is completely destroyed. Possible means of tuning between these behaviors may allow for the optimization of resulting materials properties.