Domain evolution of BaTiO₃ ultrathin films under an electric field: A first-principles study

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Bo-Kuai Lai, Inna Ponomareva, Igor A. Kornev, L. Bellaiche, and G. J. Salamo
Physics Department, University of Arkansas, Fayetteville, Arkansas 72701, USA

Received 3 October 2006; published 8 February 2007

Afirst-principles-derived method is used to study the morphology and electric-field-inducedevolution of stripe nanodomains in (001) BaTiO₃ (BTO) ultrathin films,and to compare them with those in (001) Pb(Zr,Ti)O₃ (PZT)ultrathin films. The BaTiO₃ systems exhibit 180° periodic stripe domainsat null electric field, as in PZT ultrathin films. However,the stripes alternate along [1–10] in BTO systems versus [010]in PZT systems, and no in-plane surface dipoles occur inBTO ultrathin films (unlike in PZT materials). Moreover, the evolutionof the 180° stripe domains in the BaTiO₃ systems, whenapplying and increasing an electric field along [001], involves fourregions: region I for which the magnitude of the “down”dipoles (i.e., those that are antiparallel to the electric field)is reduced, while the domain walls do not move; regionII in which some local down dipoles adjacent to domainwalls switch their direction, resulting in zigzagged domain walls—with theoverall stripe periodicity being unchanged; region III in which nanobubblesare created, then contract along [110] and finally collapse; andregion IV which is associated with a single monodomain. Suchevolution differs from that of PZT ultrathin films for whichneither region I nor zigzagged domain walls exist, and forwhich the bubbles contract along [100]. Discussion about such differencesis provided.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.75.085412
DOI:	10.1103/PhysRevB.75.085412
PACS:	68.55.-a; 77.80.Bh; 77.84.Dy; 77.80.Dj 68.55.-a Thin film structure and morphology 77.80.Bh Ferroelectric phase transitions and Curie point 77.84.Dy Dielectric, piezoelectric, and ferroelectric niobates, titanates, tantalates, PZT ceramics, etc 77.80.Dj Ferroelectric domain structure; hysteresis YEAR: 2007
KEYWORDS:	barium compounds, ferroelectric thin films, ab initio calculations, electric domain walls, ferroelectric switching, electric moments

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