Structure and electronic state of the TiO2 and SrO terminated SrTiO3(100) surfaces

Hikita, Tokihisa; Hanada, Takashi; Kudo, Masahiro; Kawai, Maki

doi:10.1016/0039-6028(93)90806-u

Cited by 147 publications

(91 citation statements)

References 11 publications

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“…Previously reported bulk measurements and theory indicate that fractured SrTiO 3 is comprised of a mixture of TiO 2 and SrO surface terminations [20][21][22] . However, to date there are no direct spatial observations of how the mixed termination occurs.…”

Section: Manuscript Textmentioning

confidence: 97%

Nanometer-Scale Striped Surface Terminations on Fractured SrTiO₃ Surfaces

et al. 2009

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Using cross-sectional scanning tunneling microscopy on in situ fractured SrTiO 3 , one of the most commonly used substrates for the growth of complex oxide thin films and superlattices, atomically smooth terraces have been observed on (001) surfaces. Furthermore, it was discovered that fracturing this material at room temperature results in the formation of stripe patterned domains having characteristic widths (~10 nm to ~20 nm) of alternating surface terminations that extend over a longrange. Spatial characterization utilizing spectroscopy techniques revealed a strong contrast in the electronic structure of the two domains. Combining these results with topographic data, we are able to assign both TiO 2 and SrO terminations to their respective domains. The results of this proof-of-principle experiment reveal that fracturing this material leads to reproducibly flat surfaces that can be characterized at the atomic-scale and suggests that this technique can be utilized for the study of technologically relevant complex oxide interfaces.

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Section: Manuscript Textmentioning

confidence: 97%

Nanometer-Scale Striped Surface Terminations on Fractured SrTiO₃ Surfaces

et al. 2009

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“…For example, the SrTiO 3 (001) surface relaxations and rumplings have been studied by means of low energy electron diffraction (LEED), reflection high-energy electron diffraction (RHEED), medium energy ion scattering (MEIS), and surface x-ray diffraction (SXRD) measurements. 24,25,26,27,28 The status of the degree of agreement between theory and experiment for these SrTiO 3 surfaces is summarized in Ref. [7].…”

Section: Introductionmentioning

confidence: 99%

Ab initiocalculations of the atomic and electronic structure ofCaTiO3(001) and (011) surfaces

Eglitis

Vanderbilt

2008

Phys. Rev. B

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We present the results of calculations of surface relaxations, energetics, and bonding properties for CaTiO3 (001) and (011) surfaces using a hybrid B3PW description of exchange and correlation. We consider both CaO and TiO2 terminations of the non-polar (001) surface, and Ca, TiO and O terminations of the polar (011) surface. On the (001) surfaces, we find that all upper-layer atoms relax inwards on the CaO-terminated surface, while outward relaxations of all atoms in the second layer are found for both terminations. For the TiO2-terminated (001) surface, the largest relaxations are on the second-layer atoms. The surface rumpling is much larger for the CaO-terminated than for the TiO2-terminated (001) surface, but their surface energies are quite similar at 0.94 eV and 1.13 eV respectively. In contrast, different terminations of the (011) CaTiO3 surface lead to very different surface energies of 1.86 eV, 1.91 eV, and 3.13 eV for the O-terminated, Ca-terminated, and TiO-terminated (011) surface respectively. Our results for surface energies contrast sharply with those of Zhang et al. [Phys. Rev. B 76, 115426 (2007)], where the authors found a rather different pattern of surface energies. We predict a considerable increase of the Ti-O chemical bond covalency near the (011) surface as compared both to the bulk and to the (001) surface.

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“…A large number of studies have been performed in recent years to understand and to determine a variety of SrTiO 3 surface structures realized under different experimental conditions. [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21] Some of the reported experimental observations are summarized in Table I.…”

Section: Introductionmentioning

confidence: 99%

“…SrO-terminated SrTiO 3 ͑001͒ can be produced by evaporating Sr metal in a background O 2 atmosphere and further deposition of an SrO monolayer on the substrate. 4,5 Another method is a cleaning of the SrTiO 3 surface in 1-propanol followed by oxygen annealing; 28 further, Schrott et al reported a method to generate the SrO-terminated surface through ashing in O 2 . 6 The behavior of mechanochemically treated surfaces during annealing in an O 2 atmosphere or ultrahigh vacuum ͑UHV͒ is of considerable interest.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and thermodynamic stability of double-layeredSrTiO3(001)surfaces:Ab initiosimulations

et al. 2007

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Using the B3PW hybrid exchange-correlation functional within density-functional theory and employing Gaussian-type basis sets, we calculated the atomic and electronic structures and thermodynamic stability of three double-layered ͑DL͒ SrTiO 3 ͑001͒ surfaces: ͑i͒ SrO-terminated, ͑ii͒ TiO 2 -terminated, and ͑iii͒ ͑2 ϫ 1͒ reconstruction of TiO 2 -terminated SrTiO 3 ͑001͒ recently suggested by Erdman et al. ͓Nature ͑London͒ 419, 55 ͑2002͔͒. A thermodynamic stability diagram obtained from first-principles calculations shows that regular TiO 2 -and SrO-terminated surfaces are the most stable. The stability regions of ͑2 ϫ 1͒ DL TiO 2 -and DL SrO-terminated surfaces lie beyond the precipitation lines of SrO and TiO 2 compounds and thus are less stable with respect to regular SrTiO 3 ͑001͒ surfaces. Analysis of the stability diagram suggests that Sr precipitation on SrTiO 3 surface never occurs. Our simulations show a substantial increase of Ti-O covalency on the DL surfaces as compared to the regular surfaces, which are themselves more covalent than the crystalline bulk. The implications of our calculated results for recent experimental observations are discussed.

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Structure and electronic state of the TiO2 and SrO terminated SrTiO3(100) surfaces

Cited by 147 publications

References 11 publications

Nanometer-Scale Striped Surface Terminations on Fractured SrTiO₃ Surfaces

Nanometer-Scale Striped Surface Terminations on Fractured SrTiO₃ Surfaces

Ab initiocalculations of the atomic and electronic structure ofCaTiO3(001) and (011) surfaces

Electronic structure and thermodynamic stability of double-layeredSrTiO3(001)surfaces:Ab initiosimulations

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Structure and electronic state of the TiO2 and SrO terminated SrTiO3(100) surfaces

Cited by 147 publications

References 11 publications

Nanometer-Scale Striped Surface Terminations on Fractured SrTiO3 Surfaces

Nanometer-Scale Striped Surface Terminations on Fractured SrTiO3 Surfaces

Ab initiocalculations of the atomic and electronic structure ofCaTiO3(001) and (011) surfaces

Electronic structure and thermodynamic stability of double-layeredSrTiO3(001)surfaces:Ab initiosimulations

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Nanometer-Scale Striped Surface Terminations on Fractured SrTiO₃ Surfaces

Nanometer-Scale Striped Surface Terminations on Fractured SrTiO₃ Surfaces