Ab initio study of rumpled relaxation and core-level shift of barium titanate surface

Cai, Meng‐Qiu; Liu, Jicheng; Yang, Guowei; Tan, Xin; Cao, Y. L.; Hu, Wangyu; Wang, Lingling; Wang, Yanguo

doi:10.1016/j.susc.2006.12.076

Cited by 13 publications

(6 citation statements)

References 31 publications

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“…This property makes the investigation of this conducting surface quite a complicated task because of the interplay between surface morphology and ferroelectricity [30]. Most theoretical research works focus on the BaTiO 3 (001) ideal termination [24,[30][31][32] and only a few experimental works report reconstructions on the ferroelectric BaTiO 3 [33][34][35]. After annealing the BaTiO 3 crystal in the 700-1300 • C temperature range, the (001) surface exhibits atomically flat terraces with step heights of 4 Å, which implies that either the BaO or the TiO 2 termination is present.…”

Section: Introductionmentioning

confidence: 99%

A systematic study of ideal and double layer reconstructions of ABO₃(001) surfaces (A = Sr, Ba; B = Ti, Zr) from first principles

Iles¹,

Finocchi²,

Khodja³

2010

J. Phys.: Condens. Matter

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We conducted a comparative study of various reconstructions for the (001) surfaces of SrTiO(3), BaTiO(3), SrZrO(3) and BaZrO(3) perovskites through calculations within the density functional theory. The atomic structure, the thermodynamic stability and the charge distribution of ideal AO or BO(2) terminations, as well as the so-called AO or BO(2) double layer reconstructions were analysed, and it was found that of all the BO(2) double layer reconstructions the most stable are the (2 × 2) and the (√2 × √2) ones. This is mainly due to stress release through the formation of long B-chains. On Ti-based perovskites, these double layer reconstructions were found to be thermodynamically stable, which was not the case for Zr-based perovskites, for which AO terminations dominated most of the stability domain. We also found that the BO(2) double layer reconstructions are accompanied by a substantial charge redistribution, with an almost neutral surface plane. This charge redistribution has important consequences for the reactivity and the behaviour of the electric field close to the surface.

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Section: Introductionmentioning

confidence: 99%

A systematic study of ideal and double layer reconstructions of ABO₃(001) surfaces (A = Sr, Ba; B = Ti, Zr) from first principles

Iles¹,

Finocchi²,

Khodja³

2010

J. Phys.: Condens. Matter

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“…The x-ray photoelectron spectroscopy (XPS) measured at normal emission and at a more surface-sensitive emission angle binding energy (eV) The Ba 4d core level consists of the spin-orbit split Ba 4d 3/2 and 4d 5/2 doublet and a lower intensity doublet, shifted by 1.25 eV to higher binding energies. By comparing the peak areas of the two species for the two emission angles we can assign the higher binding energy, chemically shifted doublet to undercoordinated Ba ions in the BTO surface region [42][43][44]. The Ti 3p core level includes two peaks assigned to the Ti 4 + and Ti 3 + ions whereby the latter is more surface localized.…”

Section: Photoemission Resultsmentioning

confidence: 99%

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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“…Corresponding atomic shifts was intensively studied in previous works, [45][46][47][48][49][50][51][52] where the concomitant surface energies were also calculated. However, the dependence of calculated properties on the slab thickness has not been examined properly, except the work of Cai et al, [51] where it was shown that the work function is only well converged for the slab thickness greater than 30 Å . This means that the corresponding slab model should include 16 or more atomic planes to provide the convergence of the most physical properties.…”

Section: Resultsmentioning

confidence: 99%

BaTiO₃‐based nanolayers and nanotubes: First‐principles calculations

2012

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The first-principles calculations using hybrid exchange-correlation functional and localized atomic basis set are performed for BaTiO 3 (BTO) nanolayers and nanotubes (NTs) with the structure optimization. Both the cubic and the ferroelectric BTO phases are used for the nanolayers and NTs modeling. It follows from the calculations that nanolayers of the different ferroelectric BTO phases have the practically identical surface energies and are more stable than nanolayers of the cubic phase. Thin nanosheets composed of three or more dense layers of (0 1 0) and (0 1 1) faces preserve the ferroelectric displacements inherent to the initial bulk phase. The structure and stability of BTO single-wall NTs depends on the original bulk crystal phase and a wall thickness. The majority of the considered NTs with the low formation and strain energies has the mirror plane perpendicular to the tube axis and therefore cannot exhibit ferroelectricity. The NTs folded from (0 1 1) layers may show antiferroelectric arrangement of TiAO bonds. Comparison of stability of the BTO-based and SrTiO 3 -based NTs shows that the former are more stable than the latter.

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Ab initio study of rumpled relaxation and core-level shift of barium titanate surface

Cited by 13 publications

References 31 publications

A systematic study of ideal and double layer reconstructions of ABO₃(001) surfaces (A = Sr, Ba; B = Ti, Zr) from first principles

A systematic study of ideal and double layer reconstructions of ABO₃(001) surfaces (A = Sr, Ba; B = Ti, Zr) from first principles

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

BaTiO₃‐based nanolayers and nanotubes: First‐principles calculations

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Ab initio study of rumpled relaxation and core-level shift of barium titanate surface

Cited by 13 publications

References 31 publications

A systematic study of ideal and double layer reconstructions of ABO3(001) surfaces (A = Sr, Ba; B = Ti, Zr) from first principles

A systematic study of ideal and double layer reconstructions of ABO3(001) surfaces (A = Sr, Ba; B = Ti, Zr) from first principles

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

BaTiO3‐based nanolayers and nanotubes: First‐principles calculations

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A systematic study of ideal and double layer reconstructions of ABO₃(001) surfaces (A = Sr, Ba; B = Ti, Zr) from first principles

A systematic study of ideal and double layer reconstructions of ABO₃(001) surfaces (A = Sr, Ba; B = Ti, Zr) from first principles

BaTiO₃‐based nanolayers and nanotubes: First‐principles calculations