Polarization Sensitive Surface Band Structure of Doped<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>BaTiO</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mn>001</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math>

Rault, Julien; Dionot, Jelle; Mathieu, Claire; Feyer, Vitaliy; Schneider, Claus M.; Geneste, Grégory; Barrett, N.

doi:10.1103/physrevlett.111.127602

Cited by 20 publications

(19 citation statements)

References 43 publications

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“…The ratio between Ti 4+ atoms and the reduced Ti 3+ species is a measure of the n-type doping in the BTO layer. It was shown recently that ferroelectricity survives to charge doping up to concentrations as high as 1.3-1.9 × 10 21 e/cm 3 , corresponding to approximately 0.09-0.11 e/unit cell [60,61]. For values higher than this threshold, the free charges quench the ferroelectricity.…”

Section: B X-ray Photoelectron Spectroscopymentioning

confidence: 98%

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: 98%

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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“…Surface metallization, when observed experimentally, is thus very probably the consequence of the presence of point defects such as oxygen vacancies [29]. Theoretical predictions of metallization of the surface of BTO [8] are more probably due to the use of fixed atomic positions in the bulk creating an unscreened depolarizing field which in turn can induce a surface density of states at the Fermi level.…”

Section: Electronic Density Of Statesmentioning

confidence: 99%

Surface polarization, rumpling, and domain ordering of strained ultrathinBaTiO3(001) films with in-plane and out-of-plane polarization

et al. 2014

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BaTiO 3 ultrathin films (thickness ≈ 1.6 nm) with in-and out-of-plane polarization are studied by first-principles calculations. Out-of-plane polarization is simulated using the method proposed by Shimada et al. [Phys. Rev. B 81, 144116 (2010)], which consists in building a supercell containing small domains with alternating up and down polarization. This allows one to investigate the properties of defect free BaTiO 3 ultrathin films with polarization perpendicular to the surface, as a function of in-plane lattice constant, i.e., epitaxial strain. The configurations with polarization perpendicular to the surface (c phase) are found stable under compressive strain, while under tensile strain, the polarization tends to lie in-plane (aa phase), along [110]. In the c phase, the most stable domain width is predicted to be 1 to 2 lattice constants, and the magnitude of the surface rumpling varies according to the direction of the polarization (upwards versus downwards), though its sign is unchanged, the oxygen anions pointing in all cases outwards. Finally, all the surfaces studied are found to be insulating. Analysis of the atom-projected electronic density of states gives insight into the surface contributions to the electronic structure. An important reduction of the Kohn-Sham band gap is predicted at TiO 2 terminations in the c phase (≈ 1 eV with respect to the aa phase). The Madelung potential at the surface plays the dominant role in modifications of the surface electronic structure.

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“…Close to the Fermi energy an in-gap state is located at a binding energy of 0.8 eV in the bulk band gap [46]. Under irradiation, the spectral intensity of this in-gap state and of the Ti 3 + shoulder of the Ti 3p core level is increasing with time as shown in Figs.…”

Section: Photoemission Resultsmentioning

confidence: 80%

Influence of ferroelectric order on the surface electronic structure ofBaTiO3films studied by photoemission spectroscopy

et al. 2018

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The electronic structure of in situ grown ferroelectric BaTiO 3 (001) films is studied by angle-resolved photoemission spectroscopy. A two-dimensional state is found at the film-vacuum interface with an unexpected checkerboardlike Fermi surface. The observed absence of in-plane dispersion of the states is attributed to the influence of the strong electric fields of the ferroelectric bulk of the film. These fields cause Bloch oscillations and Wannier-Stark localization of free charges in real space, resulting in a smearing in reciprocal space. It is shown that this effect extends to thin SrTiO 3 overlayers grown on the BaTiO 3 film.

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Polarization Sensitive Surface Band Structure of DopedBaTiO3(001)

Cited by 20 publications

References 43 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 polarization, rumpling, and domain ordering of strained ultrathinBaTiO3(001) films with in-plane and out-of-plane polarization

Influence of ferroelectric order on the surface electronic structure ofBaTiO3films studied by photoemission spectroscopy

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