Journal ArticleDOI
Ab initio calculations of the SrTiO 3 (110) polar surface
Eugene Heifets,William A. Goddard,Eugene A. Kotomin,Eugene A. Kotomin,Roberts I. Eglitis,G. Borstel +5 more
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In this article, Hartree-Fock et al. calculated the surface energies, near-surface atomic displacements for four possible terminations, and two kinds of O terminations! as well as Mulliken atomic charges and dipole moments of atoms characterizing their polarization.Abstract:
Results of ab initio Hartree-Fock calculations for the SrTiO3 ~110! polar surface are discussed. We have calculated the surface energies, near-surface atomic displacements for four possible terminations ~TiO, Sr, and two kinds of O terminations! as well as Mulliken atomic charges and dipole moments of atoms characterizing their polarization, and the atomic bond populations. We predict a considerable increase of the TiuO chemical bond covalency near the ~110! surface, as compared to both the bulk and the ~100! surface. The O-terminated ~110! surface has surface energy close to that for ~100!, which indicates that both ~110! and ~100! SrTiO3 surfaces can coexist in polycrystals and perovskite ceramics.read more
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Journal ArticleDOI
Polarity of oxide surfaces and nanostructures
TL;DR: A comprehensive review on the role that polarity plays at oxide surfaces, interfaces and in nano-objects can be found in this article, with special emphasis on ternary compound surfaces and on polarity effects in ultra-thin films.
Journal ArticleDOI
A homologous series of structures on the surface of SrTiO3(110)
James A. Enterkin,A. Subramanian,Bruce C. Russell,Martin R. Castell,Kenneth R. Poeppelmeier,Laurence D. Marks +5 more
TL;DR: The results indicate that the rules of inorganic coordination chemistry apply to oxide surfaces, with concepts such as homologous series and intergrowths as valid at the surface as they are in the bulk.
Journal ArticleDOI
Ab initio calculations of Ba Ti O 3 and Pb Ti O 3 (001) and (011) surface structures
TL;DR: In this article, the authors present and discuss the results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of a hybrid B3PW description of exchange and correlation.
Journal ArticleDOI
First-principles calculations of atomic and electronic structure of SrTiO 3 (001) and (011) surfaces
TL;DR: In this paper, the results of the calculations of surface relaxation and rumpling on both top-layer and second-layer atoms were presented and discussed, and the results were based on hybrid Hartree-Fock and density-functional theory exchange functionals by using Becke's three-parameter method combined with the nonlocal correlation functionals of Perdew and Wang.
Journal ArticleDOI
Universal Ti-rich termination of atomically flat SrTiO3 (001), (110), and (111) surfaces
Abhijit Biswas,P. B. Rossen,Chan-Ho Yang,Wolter Siemons,M.-H. Jung,I. K. Yang,R. Ramesh,Yoon-Ha Jeong +7 more
TL;DR: In this paper, the surface termination of atomically flat SrTiO3 surfaces treated by chemical etching and subsequent thermal annealing was studied for all commercially available orientations (001, (110), and (111).
References
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Journal ArticleDOI
The stability of ionic crystal surfaces
TL;DR: In this paper, a dipole moment in the repeat unit perpendicular to the surface in an ionic crystal is demonstrated and the surfaces of any ionic or partly ionic material are classified into three types.
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The structure and chemistry of the TiO(2)-rich surface of SrTiO(3) (001).
Natasha Erdman,Kenneth R. Poeppelmeier,Mark Asta,Oliver Warschkow,Donald E Ellis,Laurence D. Marks +5 more
TL;DR: Results indicate that surface rearrangement of TiO6-x units into edge-sharing blocks determines the SrO-deficient surface structure of SrTiO3, and it is suggested that this structural concept can be extended to perovskite surfaces in general.
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Ab initio modeling of surface structure for SrTiO 3 perovskite crystals
Eugene Heifets,Roberts I. Eglitis,Eugene A. Kotomin,Eugene A. Kotomin,Joachim Maier,G. Borstel +5 more
TL;DR: In this paper, the results of calculations of surface relaxation and rumpling with two different terminations (SrO and TiO) are presented and discussed, based on ab initio Hartree-Fock method with electron correlation corrections and density functional theory calculations with different exchange-correlation functionals, including hybrid exchange techniques.
Journal ArticleDOI
Surfaces of reduced and oxidized SrTiO 3 from atomic force microscopy
K. Szot,Wolfgang Speier +1 more
TL;DR: In this article, atomic force microscopy measurements were taken for both oxidized and reduced monocrystals in comparison with the original stoichiometric surfaces and the morphology of the surfaces turned out to be drastically altered.