Atomic and Electronic Structure of the BaTiO3(001) (√5×√5)R26.6° Surface Reconstruction

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

doi:10.1103/PhysRevLett.109.256802

Title: Atomic and Electronic Structure of the BaTiO₃(001) (√5×√5)R26.6° Surface Reconstruction

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

Publication Date:: Thu Dec 20 00:00:00 EST 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1102565

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Name: Physical Review Letters Journal Volume: 109 Journal Issue: 25; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Martirez, John Mark P., Morales, Erie H., Saidi, Wissam A., Bonnell, Dawn A., and Rappe, Andrew M. Atomic and Electronic Structure of the BaTiO3(001) (√5×√5)R26.6° Surface Reconstruction.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevLett.109.256802.

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                    Martirez, John Mark P., Morales, Erie H., Saidi, Wissam A., Bonnell, Dawn A., & Rappe, Andrew M. Atomic and Electronic Structure of the BaTiO3(001) (√5×√5)R26.6° Surface Reconstruction.  United States.  https://doi.org/10.1103/PhysRevLett.109.256802

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                    Martirez, John Mark P., Morales, Erie H., Saidi, Wissam A., Bonnell, Dawn A., and Rappe, Andrew M. Thu .  
"Atomic and Electronic Structure of the BaTiO3(001) (√5×√5)R26.6° Surface Reconstruction".  United States.  https://doi.org/10.1103/PhysRevLett.109.256802.

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@article{osti_1102565,

  title        = {Atomic and Electronic Structure of the BaTiO3(001) (√5×√5)R26.6° Surface Reconstruction},

  author       = {Martirez, John Mark P. and Morales, Erie H. and Saidi, Wissam A. and Bonnell, Dawn A. and Rappe, Andrew M.},

  abstractNote = {},

  doi          = {10.1103/PhysRevLett.109.256802},

  journal      = {Physical Review Letters},

  number       = 25,

  volume       = 109,

  place        = {United States},

  year         = {Thu Dec 20 00:00:00 EST 2012},

  month        = {Thu Dec 20 00:00:00 EST 2012}

}

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Works referenced in this record:

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Title: Atomic and Electronic Structure of the BaTiO3(001) (√5×√5)R26.6° Surface Reconstruction

Citation Formats

Structure and electronic states on reduced BaTiO3 (100) surface observed by scanning tunneling microscopy and spectroscopy journal, March 1996

Atomic structures of the defective SrTiO3 (001) surface journal, January 2011

Surface Structure and Electronic Property of Reduced SrTiO 3 (100) Surface Observed by Scanning Tunneling Microscopy/Spectroscopy journal, March 1993

Surface termination of BaTiO3 (001) single crystals: A combined electron spectroscopic and theoretical study journal, January 2011

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

A systematic study of ideal and double layer reconstructions of ABO 3 (001) surfaces (A = Sr, Ba; B = Ti, Zr) from first principles journal, July 2010

Optical Properties of Perovskite Oxides in Their Paraelectric and Ferroelectric Phases journal, February 1968

Designed nonlocal pseudopotentials for enhanced transferability journal, May 1999

Direct in situ determination of the polarization dependence of physisorption on ferroelectric surfaces journal, May 2008

Stabilization of Monodomain Polarization in Ultrathin PbTiO 3 Films journal, March 2006

Surface Structure of SrTiO 3 ( 100 ) − ( 5 × 5 ) − R 26.6 ° journal, February 2001

LEED study of surface structures on the (001) face of BaTiO3 journal, October 1971

Scanning Tunneling Microscopy and Spectroscopy Observation of Reduced $\bf BaTiO_{3}(100)$ Surface journal, October 1995

Surface structure of SrTiO3(100) journal, September 2003

Variations of the local electronic surface properties of TiO 2 ( 110 ) induced by intrinsic and extrinsic defects journal, December 2002

Insulator–metal transition on heavily reduced TiO2(110) surface studied by high temperature-scanning tunnelling spectroscopy (HT-STS) journal, January 2004

Multiferroics progress and prospects in thin films journal, January 2007

Photoemission study of BaTiO3(100) surfaces journal, April 1985

Optical Properties and Band Structure of SrTi O 3 and BaTi O 3 journal, October 1965

Evolution of the Structure and Thermodynamic Stability of the BaTiO 3 ( 001 ) Surface journal, July 2008

Quantitative criteria for transferable pseudopotentials in density functional theory journal, May 2001

Equilibrium Polarization of Ultrathin PbTiO 3 with Surface Compensation Controlled by Oxygen Partial Pressure journal, October 2011

Polarization Effects on the Surface Chemistry of PbTiO 3 -Supported Pt Films journal, April 2007

Optimized pseudopotentials journal, January 1990

Linear response approach to the calculation of the effective interaction parameters in the LDA + U method journal, January 2005

Strain Tuning of Ferroelectric Thin Films journal, August 2007

Title: Atomic and Electronic Structure of the BaTiO₃(001) (√5×√5)R26.6° Surface Reconstruction

Structure and electronic states on reduced BaTiO3 (100) surface observed by scanning tunneling microscopy and spectroscopy
journal, March 1996

Atomic structures of the defective SrTiO3 (001) surface
journal, January 2011

Surface Structure and Electronic Property of Reduced SrTiO ₃ (100) Surface Observed by Scanning Tunneling Microscopy/Spectroscopy
journal, March 1993

Surface termination of BaTiO3 (001) single crystals: A combined electron spectroscopic and theoretical study
journal, January 2011

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

A systematic study of ideal and double layer reconstructions of ABO ₃ (001) surfaces (A = Sr, Ba; B = Ti, Zr) from first principles
journal, July 2010

Optical Properties of Perovskite Oxides in Their Paraelectric and Ferroelectric Phases
journal, February 1968

Designed nonlocal pseudopotentials for enhanced transferability
journal, May 1999

Direct in situ determination of the polarization dependence of physisorption on ferroelectric surfaces
journal, May 2008

Stabilization of Monodomain Polarization in Ultrathin ${PbTiO}_{3}$ Films
journal, March 2006

Surface Structure of ${SrTiO}_{3} (100) - (\sqrt{5} \times \sqrt{5}) - R 26.6 °$
journal, February 2001

LEED study of surface structures on the (001) face of BaTiO3
journal, October 1971

Scanning Tunneling Microscopy and Spectroscopy Observation of Reduced $\bf BaTiO_{3}(100)$ Surface
journal, October 1995

Surface structure of SrTiO3(100)
journal, September 2003

Variations of the local electronic surface properties of ${TiO}_{2} (110)$ induced by intrinsic and extrinsic defects
journal, December 2002

Insulator–metal transition on heavily reduced TiO2(110) surface studied by high temperature-scanning tunnelling spectroscopy (HT-STS)
journal, January 2004

Multiferroics progress and prospects in thin films
journal, January 2007

Photoemission study of BaTiO3(100) surfaces
journal, April 1985

Optical Properties and Band Structure of SrTi $O_{3}$ and BaTi $O_{3}$
journal, October 1965

Evolution of the Structure and Thermodynamic Stability of the ${BaTiO}_{3} (001)$ Surface
journal, July 2008

Quantitative criteria for transferable pseudopotentials in density functional theory
journal, May 2001

Equilibrium Polarization of Ultrathin ${PbTiO}_{3}$ with Surface Compensation Controlled by Oxygen Partial Pressure
journal, October 2011

Polarization Effects on the Surface Chemistry of ${PbTiO}_{3}$ -Supported Pt Films
journal, April 2007

Optimized pseudopotentials
journal, January 1990

Linear response approach to the calculation of the effective interaction parameters in the $LDA + U$ method
journal, January 2005

Strain Tuning of Ferroelectric Thin Films
journal, August 2007