Domain evolution of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ba</mml:mi><mml:mi mathvariant="normal">Ti</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>ultrathin films under an electric field: A first-principles study

Lai, Bo‐Kuai; Ponomareva, I.; Kornev, Igor; Bellaïche, L.; Salamo, Greg

doi:10.1103/physrevb.75.085412

Cited by 45 publications

(35 citation statements)

References 26 publications

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“…[3][4][5][6][11][12][13][14] Despite the fact that intrinsic width of DWs in ferroelectrics is of the order of several lattice constants, domain wall structure calculated using LGD has been found in good agreement with that derived from density functional theory (DFT). [15][16][17] These studies have further elucidated a broad spectrum of novel phenomena at the walls, including emergence of secondary order parameters, magnetic and structural order phase transitions, [18][19][20] and multiple electronic phenomena.…”

Section: Introductionmentioning

confidence: 99%

Structural phase transitions and electronic phenomena at 180-degree domain walls in rhombohedral BaTiO3

et al. 2013

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The structure and electronic phenomena at the 180-degree domain wall in the rhombohedral phase of BaTiO 3 are described using Landau-Ginzburg-Devonshire theory. Dependent on the wall orientation, two types of domain wall behaviors are identified. The low-energy "achiral" phase occurs in the vicinity of the {110} orientation and has odd polarization profile invariant with respect to inversion about the wall center. The "chiral" phase occurs around {211} wall orientations and corresponds to mixed parity domain walls. The temperature-induced transformation between the phases is abrupt and is accompanied with 20%-30% change of the domain wall thickness. This process gives rise to the significant changes of the electronic structure of the wall. Depending on the temperature and flexoelectric coupling strength, relative conductivity of the wall becomes at least one order of magnitude higher than in the single-domain region. The possible strategies for exploring these transitions based on direct measurements of domain wall width and conductive atomic force microscopy are discussed.

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Section: Introductionmentioning

confidence: 99%

Structural phase transitions and electronic phenomena at 180-degree domain walls in rhombohedral BaTiO3

et al. 2013

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“…1,2 Therefore, it is not surprising that a large number of ab initio quantum mechanical calculations, 3,4,5,6,7,8,9,10,11,12,13 as well as several classical shell-model (SM) studies, 14,15,16 have dealt with the atomic and electronic structure of the (001) surface of BaTiO 3 , PbTiO 3 , and SrTiO 3 crystals. In order to study the dependence of the surface relaxation properties on the exchange-correlation functionals and the type of basis (localized vs. plane-wave) used in the calculations, a detailed comparative study of SrTiO 3 (001) surfaces based on ten different quantum-mechanical techniques 17,18 was recently performed.…”

Section: Introductionmentioning

confidence: 99%

Ab initiocalculations ofBaTiO3andPbTiO

2007

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We present and discuss the results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaTiO3 and PbTiO3, using a hybrid B3PW description of exchange and correlation. On the (001) surfaces, we consider both AO (A = Ba or Pb) and TiO2 terminations. In the former case, the surface AO layer is found to relax inward for both materials, while outward relaxations of all atoms in the second layer are found at both kinds of (001) terminations and for both materials. The surface relaxation energies of BaO and TiO2 terminations on BaTiO3 (001) are found to be comparable, as are those of PbO and TiO2 on PbTiO3 (001), although in both cases the relaxation energy is slightly larger for the TiO2 termination. As for the (011) surfaces, we consider three types of surfaces, terminating on a TiO layer, a Ba or Pb layer, or an O layer. Here, the relaxation energies are much larger for the TiO-terminated than for the Ba or Pb-terminated surfaces. The relaxed surface energy for the O-terminated surface is about the same as the corresponding average of the TiO and Pb-terminated surfaces on PbTiO3, but much less than the average of the TiO and Ba-terminated surfaces on BaTiO3. We predict a considerable increase of the Ti-O chemical bond covalency near the BaTiO3 and PbTiO3 (011) surface as compared to both the bulk and the (001) surface.

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“…One of the most remarkable is the conductivity at domain walls within an otherwise insulating material. 11,12 The great activity in the research of polydomain phases in ferroelectric thin films has also demonstrated that the domain structure in these systems, with rotation of the polarization 13,14 or the formation of flux-closure structures in thin films, [15][16][17][18][19][20] and vortex structures in nanosized ferroelectrics, 21,22 probably differs significantly from the typically assumed picture of alternating regions where the polarization points along opposite directions with sharp domain walls (DW).…”

Section: Introductionmentioning

confidence: 99%

Structural and energetic properties of domains in PbTiO3/SrTiO3superlattices from first principles

Aguado‐Puente

Junquera

2012

Phys. Rev. B

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We report first-principles calculations, within the density functional theory, on the structural and energetic properties of 180• stripe domains in (PbTiO 3 ) n /(SrTiO 3 ) n superlattices. For the explored periodicities (n = 3 and 6), we find that the polydomain structures compete in energy with the monodomain phases. Our results suggest the progressive transition, as a function of n, from a strong to a weak electrostatic coupling regime between the SrTiO 3 and PbTiO 3 layers. Structurally, they display continuous rotation of polarization connecting 180• domains. A large offset between [100] atomic rows across the domain wall and huge strain gradients are observed. The domain wall energy is very isotropic, depending very weakly on the stripe orientation.

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Domain evolution ofBaTiO3ultrathin films under an electric field: A first-principles study

Cited by 45 publications

References 26 publications

Structural phase transitions and electronic phenomena at 180-degree domain walls in rhombohedral BaTiO3

Structural phase transitions and electronic phenomena at 180-degree domain walls in rhombohedral BaTiO3

Ab initiocalculations ofBaTiO3andPbTiO

Structural and energetic properties of domains in PbTiO3/SrTiO3superlattices from first principles

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