X-ray photoelectron diffraction study of relaxation and rumpling of ferroelectric domains in BaTiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>(001)

Pancotti, A.; Wang, Jiale; Chen, Peixuan; Tortech, Ludovic; Teodorescu, Cristian M.; Frantzeskakis, Emmanouil; Barrett, N.

doi:10.1103/physrevb.87.184116

Cited by 38 publications

(17 citation statements)

References 34 publications

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“…For Sr 3d we assumed Sr = 4.8 nm [47]. From a layer-by-layer attenuation model [48], we derive the fraction f of the total Sr 3d spectrum due to surface Sr atoms considering a (La, Sr)O-terminated surface f = 0.328, which, compared to the experimental value f = 0.311, suggests that the LSMO surface is mainly (La,Sr)O terminated. Although La 3d and Mn 2p core electrons have comparable escape depths of 1.6-1.9 nm [47], the La 3d cross section is more than three times that of Mn 2p; furthermore, if the MnO 2 is below the (Sr, La)O layer, then it will be more strongly attenuated.…”

Section: B X-ray Photoelectron Spectroscopymentioning

confidence: 95%

Influence of hole depletion and depolarizing field on theBaTiO3/La0.6Sr0.4MnO3interface electronic structure revealed by photoelectron spectros

et al. 2015

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The effects of the bonding mechanism and band alignment in a ferroelectric (FE) BaTiO 3 /ferromagnetic La 0.6 Sr 0.4 MnO 3 heterostructure are studied using x-ray photoelectron spectroscopy and first-principles calculations. The band lineup at the interface is determined by a combination of band bending and polarization-induced modification of core-hole screening. A Schottky barrier height for electrons of 1.22 ± 0.17 eV is obtained in the case of downwards FE polarization of the top layer. The symmetry of the bonding states is emphasized by integrating the local density of states ±0.2 eV around the Fermi level, and strong dependence on the FE polarization is found: upwards, polarization stabilizes Ti t 2g (xy) orbitals, while downwards, polarization favors Ti t 2g (yz) symmetry. It is predicted that the abrupt (La,Sr)|TiO 2 interface is magnetoelectrically active, leading to a A-type antiferromagnetic coupling of the first TiO 2 interface layer with the underlying manganite layer through a superexchange mechanism.

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Section: B X-ray Photoelectron Spectroscopymentioning

confidence: 95%

Influence of hole depletion and depolarizing field on theBaTiO3/La0.6Sr0.4MnO3interface electronic structure revealed by photoelectron spectros

et al. 2015

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“…Höfer et al . showed that the signature of these surface charges can persist up to 510 K. Rumpling, reconstruction and relaxation, associated with the FE state, can be considerably altered at the surface 26 , 27 . However, although enhanced surface tetragonality due to the outward movement of oxygen ions may favor polarity 24 it does not necessarily explain the persistence of different polarization states.…”

Section: Introductionmentioning

confidence: 99%

Surface Proximity Effect, Imprint Memory of Ferroelectric Twins, and Tweed in the Paraelectric Phase of BaTiO3

Mathieu

Lubin

Doueff

et al. 2018

Sci Rep

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We have used energy-filtered photoemission electron microscopy (PEEM) at the photoemission threshold to carry out a microscopic scale characterization of the surface charge and domain structure of the (001) surface in BaTiO3. Signatures of ferroelectric and ferroelastic domains, and tweed, dominate the surface structure of BaTiO3 at room temperature. The surface ferroic signatures are maintained on heating to temperature (~550 K), well above the transition temperature (393 K). This surface proximity effect provides the mechanism for memory of the bulk ferroelectric domain arrangement up to 150 K above TC and thus can be considered as a robust fingerprint of the ferroelectric state near the surface. Self-reversal of polarization is observed for the tweed below TC and for the surface domains above TC. Annealing at higher temperature triggers the dynamic tweed which in turn allows a full reorganization of the ferroic domain configuration.

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“…Such studies will potentially allow determining how general our findings are, when bearing in mind, e.g., that using other methods, the surface structure of BaTiO 3 thin films has been characterized sometimes as a monolayer of a Ti‐O phase and sometimes as a BaO structure . Obviously, other surface structures can be formed when the BaTiO 3 is interfacing other heteroepitaxial engineered layers rather than the vacuum (e.g., as in the case of engineered vortex structures that have garnered much interest recently).…”

Section: Resultsmentioning

confidence: 89%

Epitaxial TiO_x Surface in Ferroelectric BaTiO₃: Native Structure and Dynamic Patterning at the Atomic Scale

Barzilay

Qiu

Rappe

et al. 2019

Adv Funct Materials

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Surfaces and interfaces of ferroelectric oxides exhibit enhanced functionality, and therefore serve as a platform for novel nano and quantum technologies. Experimental and theoretical challenges associated with examining the subtle electro-chemo-mechanical balance at metal-oxide surfaces have hindered the understanding and control of their structure and behavior. Here, combined are advanced electron-microscopy and firstprinciples thermodynamics methods to reveal the atomic-scale chemical and crystallographic structure of the surface of the seminal ferroelectric BaTiO 3 . It is shown that the surface is composed of a native <2 nm thick TiO x rock-salt layer in epitaxial registry with the BaTiO 3 . Using electronbeam irradiation, artificial TiO x sites with sub-nanometer resolution are successfully patterned, by inducing Ba escape. Therefore, this work offers electro-chemo-mechanical insights into ferroelectric surface behavior in addition to a method for scalable high-resolution beam-induced chemical lithography for selectively driving surface phase transitions, and thereby functionalizing metal-oxide surfaces.The ORCID identification number(s) for the author(s) of this article can be found under https://doi.org/10. 1002/adfm.201902549. in oxidation states of the participating ions. Hence, functional-oxide surfaces and interfaces constitute a rich platform for novel phases that are attractive for high-performance miniaturized electronic devices [7,8] as well as for chemical catalyses. [9] Because ferroelectric oxides comprise regions with varying crystallographic and electric polarization orientations, there has been a growing interest in their outer surface and domain wall functionality, which is expressed as enhanced conductivity, [10][11][12] magnetism, [4] and even superconductivity. [13] The chemical origin of such a functional behavior is typically attributed to either oxygen vacancy dynamics [14][15][16][17] or cation segregation, [18] while other studies look at the effects of intrinsic symmetry breaking. [4] Despite the accumulated knowledge on domain walls, the structure and behavior of ferroelectric surfaces, which are responsible for domain stabilization and are attractive for, e.g., nano lithography [19][20][21][22][23] and catalysis, [9,[24][25][26][27] have remained elusive. Specifically, the longstanding challenge in understanding how the surface mediates between the absence of electric and mechanical fields in the vacuum and the polarization, and strain in the bulk is not merely experimental or theoretical, but even conceptual. [28] Hence, computational methods that were developed to explain the electro-chemical [29] and electro-mechanical [30] atomic-scale interactions in ferroelectrics have been adopted to describe experimental observations of the surface behavior. For example, Tsurumi et al. [31,32] combined dielectric measurements and density functional theory (DFT) calculations to demonstrate that nanoparticles (NPs) of the seminal nontoxic ferroelectric, BaTiO 3 , organize in a core-shell...

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X-ray photoelectron diffraction study of relaxation and rumpling of ferroelectric domains in BaTiO3(001)

Cited by 38 publications

References 34 publications

Influence of hole depletion and depolarizing field on theBaTiO3/La0.6Sr0.4MnO3interface electronic structure revealed by photoelectron spectros

Influence of hole depletion and depolarizing field on theBaTiO3/La0.6Sr0.4MnO3interface electronic structure revealed by photoelectron spectros

Surface Proximity Effect, Imprint Memory of Ferroelectric Twins, and Tweed in the Paraelectric Phase of BaTiO3

Epitaxial TiO_x Surface in Ferroelectric BaTiO₃: Native Structure and Dynamic Patterning at the Atomic Scale

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X-ray photoelectron diffraction study of relaxation and rumpling of ferroelectric domains in BaTiO3(001)

Cited by 38 publications

References 34 publications

Influence of hole depletion and depolarizing field on theBaTiO3/La0.6Sr0.4MnO3interface electronic structure revealed by photoelectron spectros

Influence of hole depletion and depolarizing field on theBaTiO3/La0.6Sr0.4MnO3interface electronic structure revealed by photoelectron spectros

Surface Proximity Effect, Imprint Memory of Ferroelectric Twins, and Tweed in the Paraelectric Phase of BaTiO3

Epitaxial TiOx Surface in Ferroelectric BaTiO3: Native Structure and Dynamic Patterning at the Atomic Scale

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Epitaxial TiO_x Surface in Ferroelectric BaTiO₃: Native Structure and Dynamic Patterning at the Atomic Scale