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

Abstract

A first-principles-derived method is used to study the morphology and electric-field-induced evolution 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 180o periodic stripe domains at 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 in BTO ultrathin films (unlike in PZT materials). Moreover, the evolution of the 180o stripe domains in the BaTiO3 systems, when applying and increasing an electric field along [001], involves four regions: 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; Region II in which some local down dipoles adjacent to domain walls switch their direction, resulting in zigzagged domain walls - with the overall stripe periodicity being unchanged; Region III in which nanobubbles are created, then contract along [110] and finally collapse; and Region IV which is associated with a single monodomain. Such evolution differs from that of PZT ultrathin films for which neither Region I nor zigzagged domain walls exist, and for which the bubbles contract along [100]. Discussion about such differences is provided.

arXiv comment19 pages, 4 figures, 27 references, submitted to Phys. Rev. B

References in corpus (10)

• Physics of thin-film ferroelectric oxides
• First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
• Finite-temperature properties of PZT alloys from first principles
• Ultrathin films of ferroelectric solid solutions under residual depolarizing field
• Ab initio study of the phase diagram of epitaxial BaTiO3
• Atomistic treatment of depolarizing energy and field in ferroelectric nanostructures
• Polar domains in lead titanate films under tensile strain
• First-principles study of the temperature-pressure phase diagram of BaTiO3
• Heterovalent and A-atom effects in A(B'B'')O3 perovskite alloys
• Ferroelectricity in Pb(Zr${}_{0.5}$Ti${}_{0.5}$)O${}_3$ thin films: critical thickness and 180${}^{\circ }$ stripe domains

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• Correlation Between Structure And C-Afm Contrast Of 180-Degree Domain Walls In Rhombohedral Bati03
• Rotational polarization nanotopologies in BaTiO3/SrTiO3 superlattices
• Polarization Rotation, Switching and E-T phase diagrams of BaTiO${}_3$: A Molecular Dynamics Study
• Effects of anisotropic elasticity in the problem of domain formation and stability of monodomain state in ferroelectric films
• Observation of Kibble-Zurek behavior near the Lifshitz point in ferroelectrics with incommensurate phase
• Terahertz dielectric response and coupled dynamics of ferroelectrics and multiferroics from effective Hamiltonian simulations
• Domain Wall Acceleration by Ultrafast Field Application: An Ab Initio-Based Molecular Dynamics Study
• Impact of domains on the orthorhombic-tetragonal transition of BaTiO${}_3$: an ab initio study
• Thermal stability of nano-scale ferroelectric domains by molecular dynamics modeling