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RESEARCH PAPER · Physical Review B · 2007

Atomic-scale structure of the SrTiO3(001)−c(6×2) reconstruction: Experiments and first-principles calculations

Courtney H. Lanier, Axel van de Walle, Natasha Erdman, Eric Landree, Oliver Warschkow, A. Kazimirov, Kenneth Reinhard Poeppelmeier, Jörg Zegenhagen, Mark Asta, Laurence D. Marks

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Atomic-scale structure of the SrTiO3(001)−c(6×2) reconstruction: Experiments and first-principles calculationsOriginalOxide Surfaces in Practical and Model Catalytic Systems0Recent Progress in Solving the Phase Problem in Surface and Interface Crystallography0Time-resolved photoluminescence of n-doped SrTiO321First-principles calculations of atomic and electronic structure of SrTiO3 (001) and (011) surfaces158Ab initiocalculations of the atomic and electronic structure of CaTiO3 (001) and (011) surfaces76Identifying atomic geometry and electronic structure of (2×3)-Sr/Si(100) surface and its initial oxidation20Crystallographic perturbations to valence charge density and hydrogen-surface interactions2Oxygen adatoms at SrTiO3(001): A density-functional theory study23A Chemical Approach to Understanding Oxide Surface Structure and Reactivity4C60 on Nanostructured Nb-Doped SrTiO3(001) Surfaces17Surface modeling and chemical solution deposition of SrO(SrTiO3) Ruddlesden–Popper phases23Strontium oxide segregation at SrLaAlO4 surfaces16Mesoscopic-Scale and Small Strain Field beneath SiO2/Si Interface Revealed by a Multiple-Wave X-ray Diffraction Phenomenon - Depth of the Strain Field0Oriented Catalytic Platinum Nanoparticles on High Surface Area Strontium Titanate Nanocuboids121First-principles cluster expansion study of missing-row reconstructions of fcc (110) surfaces27Selective growth of perovskite oxides on SrTiO3 (001) by control of surface reconstructions23Vacant-Site Octahedral Tilings on SrTiO 3 (001), the ( 13 × 13 ) R 33.7 ° Surface, and Related Structures93The (2×2) reconstructions on the SrTiO3 (001) surface: A combined scanning tunneling microscopy and density functional theory study43Surface Stabilization Mechanisms in Metal Oxides1Theoretical description of the intensity of crystal-truncation-rod scattering modulated by a Bragg reflection0A chemical approach to understanding oxide surfaces44In situ observation of x-ray irradiation effect by using a multiwave x-ray diffraction phenomenon0Chemical imaging and angle-resolved photoemission study of well-ordered thermally reduced SrTiO 3 (100)16In-situ imaging of the nucleation and growth of epitaxial anatase TiO2(001) films on SrTiO3(001)28c(4 × 2) and related structural units on the SrTiO3(001) surface: Scanning tunneling microscopy, density functional theory, and atomic structure24Interface between Graphene and SrTiO3(001) Investigated by Scanning Tunneling Microscopy and Photoemission12Methods for First-Principles Alloy Thermodynamics84Synthesis-Dependent Atomic Surface Structures of Oxide Nanoparticles59Influence of the Metal Oxide Substrate Structure on Vanadium Oxide Monomer Formation10Stoichiometry-driven switching between surface reconstructions on SrTiO3(001)48The surface structure of SrTiO3 at high temperatures under influence of oxygen10Ab initio calculations of SrTiO 3, BaTiO 3, PbTiO 3, CaTiO 3, SrZrO 3, PbZrO 3 and BaZrO 3 (001), (011) and (111) surfaces as well as F centers, polarons, KTN solid solutions and Nb impurities therein110Coexisting Surface Phases and Coherent One-Dimensional Interfaces on BaTiO3(001)24Strong Reciprocal Interaction between Polarization and Surface Stoichiometry in Oxide Ferroelectrics47Simulation of Epitaxial Growth by Means of Density Functional Theory, Kinetic Monte Carlo, and Phase Field Methods5Imaging the Evolution of d States at a Strontium Titanate Surface204.2.2 Oxide surfaces and interfaces0Applications of Electron Microscopy in Heterogeneous Catalysis1Synergistic Oxygen Evolving Activity of a TiO 2 -Rich Reconstructed SrTiO 3 (001) Surface69The effect of oxygen vacancies on the electronic structures, magnetic properties and the stability of SrTiO3(001) surface9Surface determination through atomically resolved secondary-electron imaging56Surface phase, morphology, and charge distribution transitions on vacuum and ambient annealed SrTiO3 (100)42When does atomic resolution plan view imaging of surfaces work?4Atomic-scale visualization of initial growth of perovskites on SrTiO3(001) using scanning tunneling microscope23Impact of cleaning methods on the structural properties and morphology of SrTiO3 surface6Structure Sensitivity of Acrolein Hydrogenation by Platinum Nanoparticles on BaxSr1−xTiO3 Nanocuboids9Surface-screening mechanisms in ferroelectric thin films and their effect on polarization dynamics and domain structures*188Single-layer TiOx reconstructions on SrTiO3 (111): (√7 × √7)R19.1°, (√13 × √13)R13.9°, and related structures13Direct Observation of Large Flexoelectric Bending at the Nanoscale in Lanthanide Scandates34Ab Initio Predictions of Double-Layer TiO 2 -Terminated SrTiO 3 (001) Surface Reconstructions19Pauling's rules for oxide surfaces44Water Splitting on Ti-Oxide-Terminated SrTiO3(001)20Surfaces of Bulk Oxides2Nature of the surface space charge layer on undoped SrTiO 3 (001)19Quest for a pristine unreconstructed SrTiO3(001) surface: An atomically resolved study via noncontact atomic force microscopy29Rapid Geometric Screening of Low-Energy Surfaces in Crystals2Treasuring trash: Pt/SrTiO3 catalysts process plastic waste into high-value materials25Controlling surface reconstruction of SrTiO3(100) with adhesive outgassing5Synthesis of BaTiO3–CaTiO3 and BaTiO3–SrTiO3 Core–Shell Nanocubes via the Surface Reconstruction of BaTiO3 Nanocubes4Temperature-Induced Lattice Defects and Surface Reconstruction in BaTiO3 Nanocubes1Complete Mapping of Thermodynamic Stability of Ternary Oxide SrTiO3 (001) Surface at Finite Temperatures3Recent Advances in Secondary Electron Imaging in Transmission Electron Microscopy0

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  1. Oxide Surfaces in Practical and Model Catalytic Systems

    Unknown journal · 2007-01-01

    Courtney H. Lanier

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  2. Recent Progress in Solving the Phase Problem in Surface and Interface Crystallography

    Transactions of the Materials Research Society of Japan · 2008-01-01

    Wataru Yashiro

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  3. Time-resolved photoluminescence of n-doped SrTiO3

    Applied Physics Letters · 2008-01-14

    A. Rubano, Domenico Paparo, Milan Radovic, A. Sambri, F. Miletto Granozio, U. Scotti di Uccio, L. Marrucci

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  4. First-principles calculations of atomic and electronic structure of SrTiO3 (001) and (011) surfaces

    Physical Review B · 2008-05-06

    Roberts I. Eglitis, David Vanderbilt

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  5. Ab initiocalculations of the atomic and electronic structure of CaTiO3 (001) and (011) surfaces

    Physical Review B · 2008-10-15

    Roberts I. Eglitis, David Vanderbilt

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  6. Identifying atomic geometry and electronic structure of (2×3)-Sr/Si(100) surface and its initial oxidation

    The Journal of Chemical Physics · 2008-10-28

    Wenhan Du, Bing Wang, Lei Xu, Zhenpeng Hu, Xuefeng Cui, Bicai Pan, Jinlong Yang, Jian Hou

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  7. Crystallographic perturbations to valence charge density and hydrogen-surface interactions

    ProQuest Demo Repository · 2009-01-01

    J. Ciston

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  8. Oxygen adatoms at SrTiO3(001): A density-functional theory study

    Surface Science · 2009-11-30

    Hannes Guhl, Wolfram Miller, Karsten Reuter

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  9. A Chemical Approach to Understanding Oxide Surface Structure and Reactivity

    Unknown journal · 2010-01-01

    James A. Enterkin

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  10. C60 on Nanostructured Nb-Doped SrTiO3(001) Surfaces

    The Journal of Physical Chemistry C · 2010-02-09

    Chao Lu, Erkuang Zhu, Yadi Liu, Zhongyuan Liu, Yafeng Lu, Julong He, Dongli Yu, Yongjun Tian, Bo Xu

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  11. Surface modeling and chemical solution deposition of SrO(SrTiO3) Ruddlesden–Popper phases

    Acta Materialia · 2010-05-19

    Matthias Zschornak, Sibylle Gemming, E. Gutmann, Torsten Weißbach, Hartmut Stöcker, Tilmann Leisegang, Thomas Riedl, Mario Tränkner, Thomas Gemming, Dirk Carl Meyer

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  12. Strontium oxide segregation at SrLaAlO4 surfaces

    Surface Science · 2010-05-20

    Andres E. Becerra-Toledo, L. D. Marks

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  13. Mesoscopic-Scale and Small Strain Field beneath SiO2/Si Interface Revealed by a Multiple-Wave X-ray Diffraction Phenomenon - Depth of the Strain Field

    e-Journal of Surface Science and Nanotechnology · 2011-01-01

    Wataru Yashiro, Yoshitaka Yoda, Toshio Takahashi, Akinobu Teramoto, Takeo Hattori, Kazushi Miki

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  14. Oriented Catalytic Platinum Nanoparticles on High Surface Area Strontium Titanate Nanocuboids

    Nano Letters · 2011-02-02

    James A. Enterkin, Kenneth Reinhard Poeppelmeier, Laurence D. Marks

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  15. First-principles cluster expansion study of missing-row reconstructions of fcc (110) surfaces

    Physical Review B · 2011-02-14

    Wei Chen, David Schmidt, William F. Schneider, Chris M. Wolverton

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  16. Selective growth of perovskite oxides on SrTiO3 (001) by control of surface reconstructions

    Applied Physics Letters · 2011-04-18

    Soo-hyon Phark, Young Jun Chang, Tae Won Noh

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  17. Vacant-Site Octahedral Tilings on SrTiO 3 (001), the ( 13 × 13 ) R 33.7 ° Surface, and Related Structures

    Physical Review Letters · 2011-04-29

    Danielle M. Kienzle, Andres E. Becerra-Toledo, L. D. Marks

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  18. The (2×2) reconstructions on the SrTiO3 (001) surface: A combined scanning tunneling microscopy and density functional theory study

    Surface Science · 2011-06-23

    Yuyuan Lin, Andres E. Becerra-Toledo, Fabien Silly, Kenneth Reinhard Poeppelmeier, Martin R. Castell, Laurence D. Marks

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  19. Surface Stabilization Mechanisms in Metal Oxides

    Unknown journal · 2011-07-01

    Becerra Toledo, Andres Enrique

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  20. Theoretical description of the intensity of crystal-truncation-rod scattering modulated by a Bragg reflection

    IOP Conference Series Materials Science and Engineering · 2011-09-19

    Wataru Yashiro

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  21. A chemical approach to understanding oxide surfaces

    Surface Science · 2011-10-28

    James A. Enterkin, Andres E. Becerra-Toledo, Kenneth Reinhard Poeppelmeier, Laurence D. Marks

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  22. In situ observation of x-ray irradiation effect by using a multiwave x-ray diffraction phenomenon

    Journal of Applied Physics · 2011-11-15

    Wataru Yashiro, Yoshitaka Yoda, Kazushi Miki, Toshio Takahashi

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  23. Chemical imaging and angle-resolved photoemission study of well-ordered thermally reduced SrTiO 3 (100)

    Physical Review B · 2012-03-16

    E. Frantzeskakis, José Avila, M. C. Asensio

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  24. In-situ imaging of the nucleation and growth of epitaxial anatase TiO2(001) films on SrTiO3(001)

    Surface Science · 2012-05-23

    Yingge Du, Dong Jun Kim, T. C. Kaspar, Sara E. Chamberlin, Igor Lyubinetsky, S. A. Chambers

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  25. c(4 × 2) and related structural units on the SrTiO3(001) surface: Scanning tunneling microscopy, density functional theory, and atomic structure

    The Journal of Chemical Physics · 2012-06-04

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  26. Interface between Graphene and SrTiO3(001) Investigated by Scanning Tunneling Microscopy and Photoemission

    The Journal of Physical Chemistry C · 2013-09-17

    Horacio Coy-Diaz, Rafik Addou, Matthias Batzill

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  27. Methods for First-Principles Alloy Thermodynamics

    JOM · 2013-10-03

    Axel van de Walle

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  28. Synthesis-Dependent Atomic Surface Structures of Oxide Nanoparticles

    Physical Review Letters · 2013-10-08

    Yuyuan Lin, Jianguo Wen, Linhua Hu, Robert M. Kennedy, Peter Curran Stair, Kenneth Reinhard Poeppelmeier, Laurence D. Marks

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  29. Influence of the Metal Oxide Substrate Structure on Vanadium Oxide Monomer Formation

    Topics in Catalysis · 2013-10-16

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  30. Stoichiometry-driven switching between surface reconstructions on SrTiO3(001)

    Surface Science · 2013-10-26

    Stefan Gerhold, Zhiming Wang, Michael Schmid, Ulrike Diebold

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  31. The surface structure of SrTiO3 at high temperatures under influence of oxygen

    Applied Physics Letters · 2014-02-03

    M. B. S. Hesselberth, Sense Jan van der Molen, J. Aarts

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  32. Ab initio calculations of SrTiO 3, BaTiO 3, PbTiO 3, CaTiO 3, SrZrO 3, PbZrO 3 and BaZrO 3 (001), (011) and (111) surfaces as well as F centers, polarons, KTN solid solutions and Nb impurities therein

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  33. Coexisting Surface Phases and Coherent One-Dimensional Interfaces on BaTiO3(001)

    ACS Nano · 2014-04-17

    Erie H. Morales, John Mark P. Martirez, Wissam Abdo Saidi, Andrew M. Rappe, Dawn A. Bonnell

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  34. Strong Reciprocal Interaction between Polarization and Surface Stoichiometry in Oxide Ferroelectrics

    Nano Letters · 2014-10-16

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  35. Simulation of Epitaxial Growth by Means of Density Functional Theory, Kinetic Monte Carlo, and Phase Field Methods

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  36. Imaging the Evolution of d States at a Strontium Titanate Surface

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  37. 4.2.2 Oxide surfaces and interfaces

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  38. Applications of Electron Microscopy in Heterogeneous Catalysis

    Elsevier eBooks · 2015-01-01

    Yuyuan Lin, James McCarthy, Kenneth Reinhard Poeppelmeier, Laurence D. Marks

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  39. Synergistic Oxygen Evolving Activity of a TiO 2 -Rich Reconstructed SrTiO 3 (001) Surface

    Journal of the American Chemical Society · 2015-02-09

    John Mark P. Martirez, Seungchul Kim, Erie H. Morales, Benjamin T. Diroll, Matteo Cargnello, Thomas R. Gordon, Christopher B. Murray, Dawn A. Bonnell, Andrew M. Rappe

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  40. The effect of oxygen vacancies on the electronic structures, magnetic properties and the stability of SrTiO3(001) surface

    Surface Science · 2015-05-16

    Yanli Li, Dian-Na Zhang, Shaobo Qu, Ming Yang, Yuan Ping Feng

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  41. Surface determination through atomically resolved secondary-electron imaging

    Nature Communications · 2015-06-17

    J. Ciston, Hamish G. Brown, A.J. D’Alfonso, Pratik Koirala, Colin Ophus, Y. Lin, Yuya Suzuki, H. Inada, Yimei Zhu, Leslie J. Allen, Laurence D. Marks

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  42. Surface phase, morphology, and charge distribution transitions on vacuum and ambient annealed SrTiO3 (100)

    Physical review. B./Physical review. B · 2016-05-04

    Omur E. Dagdeviren, Georg Hermann Simon, Ke Zou, F. J. Walker, Charles Ahn, Eric I. Altman, Udo D. Schwarz

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  43. When does atomic resolution plan view imaging of surfaces work?

    Ultramicroscopy · 2016-08-06

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  44. Atomic-scale visualization of initial growth of perovskites on SrTiO3(001) using scanning tunneling microscope

    Current Applied Physics · 2017-04-02

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  45. Impact of cleaning methods on the structural properties and morphology of SrTiO3 surface

    Applied Surface Science · 2017-09-08

    Icíar Arnay, Juan Rubio‐Zuazo, German Rafael Castro

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  46. Structure Sensitivity of Acrolein Hydrogenation by Platinum Nanoparticles on BaxSr1−xTiO3 Nanocuboids

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  47. Surface-screening mechanisms in ferroelectric thin films and their effect on polarization dynamics and domain structures*

    Reports on Progress in Physics · 2018-01-25

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  48. Single-layer TiOx reconstructions on SrTiO3 (111): (√7 × √7)R19.1°, (√13 × √13)R13.9°, and related structures

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  49. Direct Observation of Large Flexoelectric Bending at the Nanoscale in Lanthanide Scandates

    Nano Letters · 2018-05-14

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  50. Ab Initio Predictions of Double-Layer TiO 2 -Terminated SrTiO 3 (001) Surface Reconstructions

    The Journal of Physical Chemistry C · 2018-09-04

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