Physics – Condensed Matter – Materials Science
Scientific paper
2000-03-15
Phys. Rev. Lett. 84, 5636 (2000)
Physics
Condensed Matter
Materials Science
4 pages, two-column style with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.phys
Scientific paper
10.1103/PhysRevLett.84.5636
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.
Meyer Bertrand
Sai Na
Vanderbilt David
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