Electronic structure of oxygen vacancies in SrTiO3 and LaAlO3

Mitra, C.; Lin, C.; Robertson, J.; Demkov, Alexander A.

doi:10.1103/PhysRevB.86.155105

Title: Electronic structure of oxygen vacancies in SrTiO₃ and LaAlO₃

Authors:: Mitra, C.; Lin, C.; Robertson, J.; Demkov, Alexander A.

Publication Date:: Tue Oct 02 00:00:00 EDT 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1103453

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 86 Journal Issue: 15; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Mitra, C., Lin, C., Robertson, J., and Demkov, Alexander A. Electronic structure of oxygen vacancies in SrTiO3 and LaAlO3.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.86.155105.

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                    Mitra, C., Lin, C., Robertson, J., & Demkov, Alexander A. Electronic structure of oxygen vacancies in SrTiO3 and LaAlO3.  United States.  https://doi.org/10.1103/PhysRevB.86.155105

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                    Mitra, C., Lin, C., Robertson, J., and Demkov, Alexander A. Tue .  
"Electronic structure of oxygen vacancies in SrTiO3 and LaAlO3".  United States.  https://doi.org/10.1103/PhysRevB.86.155105.

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@article{osti_1103453,

  title        = {Electronic structure of oxygen vacancies in SrTiO3 and LaAlO3},

  author       = {Mitra, C. and Lin, C. and Robertson, J. and Demkov, Alexander A.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.86.155105},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 15,

  volume       = 86,

  place        = {United States},

  year         = {Tue Oct 02 00:00:00 EDT 2012},

  month        = {Tue Oct 02 00:00:00 EDT 2012}

}

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Title: Electronic structure of oxygen vacancies in SrTiO3 and LaAlO3

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Defect states in the high-dielectric-constant gate oxide LaAlO3 journal, July 2006

Projector augmented-wave method journal, December 1994

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Oxide Interfaces--An Opportunity for Electronics journal, March 2010

Ab initio study of the oxygen vacancy in SrTiO 3 journal, August 2001

Oxygen octahedron reconstruction in the SrTiO 3 / LaAlO 3 heterointerfaces investigated using aberration-corrected ultrahigh-resolution transmission electron microscopy journal, February 2009

First-principles calculations of the atomic and electronic structure of F centers in the bulk and on the (001) surface of Sr Ti O 3 journal, February 2006

Screened hybrid density functionals applied to solids journal, April 2006

Supercell size scaling of density functional theory formation energies of charged defects journal, January 2009

Quasiparticle self-consistent GW method: a short summary journal, August 2007

Special points for Brillouin-zone integrations journal, June 1976

Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant journal, January 2006

Dielectric functions and optical bandgaps of high-K dielectrics for metal-oxide-semiconductor field-effect transistors by far ultraviolet spectroscopic ellipsometry journal, April 2002

Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)] journal, December 2006

Thermodynamic stability and band alignment at a metal–high- k dielectric interface journal, August 2006

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

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Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion journal, October 1991

Toward reliable density functional methods without adjustable parameters: The PBE0 model journal, April 1999

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

Superconducting Transition Temperatures of Semiconducting SrTi O 3 journal, November 1967

Understanding and correcting the spurious interactions in charged supercells journal, August 2011

Avoiding the Polarization Catastrophe in LaAlO 3 Overlayers on SrTiO 3 ( 001 ) through Polar Distortion journal, March 2009

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Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal, June 2006

The density functional formalism, its applications and prospects journal, July 1989

A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface journal, January 2004

Origin of Charge Density at LaAlO3 on SrTiO3 Heterointerfaces: Possibility of Intrinsic Doping journal, May 2007

SrTiO 3 and BaTiO 3 revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals journal, September 2008

Tunable Quasi-Two-Dimensional Electron Gases in Oxide Heterostructures journal, September 2006

Why some interfaces cannot be sharp journal, January 2006

Charge origin and localization at the n -type SrTiO 3 / LaAlO 3 interface journal, November 2008

Structural and electronic properties of n -doped and p -doped Sr Ti O 3 journal, December 2004

Hybrid functional studies of the oxygen vacancy in TiO 2 journal, February 2010

Electronic and Magnetic Properties of SrTiO3/LaAlO3 Interfaces from First Principles journal, April 2010

Combined theoretical and experimental study of the low-temperature properties of BaZrO 3 journal, November 2005

Rationale for mixing exact exchange with density functional approximations journal, December 1996

Effect of oxygen vacancies in the SrTiO 3 substrate on the electrical properties of the LaAlO 3 ∕ SrTiO 3 interface journal, March 2007

Electronic structure of a neutral oxygen vacancy in SrTiO 3 journal, December 2003

Orbital ordering under reduced symmetry in transition metal perovskites: Oxygen vacancy in SrTiO 3 journal, October 2012

Density-functional calculations of defect formation energies using supercell methods: Defects in diamond journal, January 2005

Bulk electronic structure of SrTiO3: Experiment and theory journal, December 2001

Structural and electronic properties of oxygen vacancies in cubic and antiferrodistortive phases of SrTiO 3 journal, May 2004

X-ray photoemission studies of the metal-insulator transition in LaAlO 3 / SrTiO 3 structures grown by molecular beam epitaxy journal, December 2009

Title: Electronic structure of oxygen vacancies in SrTiO₃ and LaAlO₃

Generalized Gradient Approximation Made Simple
journal, October 1996

Defect states in the high-dielectric-constant gate oxide LaAlO3
journal, July 2006

Projector augmented-wave method
journal, December 1994

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Oxide Interfaces--An Opportunity for Electronics
journal, March 2010

Ab initio study of the oxygen vacancy in SrTiO ₃
journal, August 2001

Oxygen octahedron reconstruction in the ${SrTiO}_{3} / {LaAlO}_{3}$ heterointerfaces investigated using aberration-corrected ultrahigh-resolution transmission electron microscopy
journal, February 2009

First-principles calculations of the atomic and electronic structure of $F$ centers in the bulk and on the (001) surface of $Sr Ti O_{3}$
journal, February 2006

Screened hybrid density functionals applied to solids
journal, April 2006

Supercell size scaling of density functional theory formation energies of charged defects
journal, January 2009

Quasiparticle self-consistent GW method: a short summary
journal, August 2007

Special points for Brillouin-zone integrations
journal, June 1976

Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant
journal, January 2006

Dielectric functions and optical bandgaps of high-K dielectrics for metal-oxide-semiconductor field-effect transistors by far ultraviolet spectroscopic ellipsometry
journal, April 2002

Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)]
journal, December 2006

Thermodynamic stability and band alignment at a metal–high- $k$ dielectric interface
journal, August 2006

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Ab initio calculations of phonon spectra in ATiO3 perovskite crystals (A = Ca, Sr, Ba, Ra, Cd, Zn, Mg, Ge, Sn, Pb)
journal, February 2009

Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion
journal, October 1991

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Superconducting Transition Temperatures of Semiconducting SrTi $O_{3}$
journal, November 1967

Understanding and correcting the spurious interactions in charged supercells
journal, August 2011

Avoiding the Polarization Catastrophe in ${LaAlO}_{3}$ Overlayers on ${SrTiO}_{3} (001)$ through Polar Distortion
journal, March 2009

Evolution of the Interfacial Structure of ${LaAlO}_{3}$ on ${SrTiO}_{3}$
journal, January 2011

First-principles study of bulk and surface oxygen vacancies in SrTiO3 crystal
journal, October 2009

First-principles study on structures and energetics of intrinsic vacancies in ${SrTiO}_{3}$
journal, November 2003

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

The density functional formalism, its applications and prospects
journal, July 1989

A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface
journal, January 2004

Origin of Charge Density at ${LaAlO}_{3}$ on ${SrTiO}_{3}$ Heterointerfaces: Possibility of Intrinsic Doping
journal, May 2007

${SrTiO}_{3}$ and ${BaTiO}_{3}$ revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals
journal, September 2008

Tunable Quasi-Two-Dimensional Electron Gases in Oxide Heterostructures
journal, September 2006

Why some interfaces cannot be sharp
journal, January 2006

Charge origin and localization at the $n$ -type ${SrTiO}_{3} / {LaAlO}_{3}$ interface
journal, November 2008

Structural and electronic properties of $n$ -doped and $p$ -doped $Sr Ti O_{3}$
journal, December 2004

Hybrid functional studies of the oxygen vacancy in ${TiO}_{2}$
journal, February 2010

Electronic and Magnetic Properties of SrTiO3/LaAlO3 Interfaces from First Principles
journal, April 2010

Combined theoretical and experimental study of the low-temperature properties of ${BaZrO}_{3}$
journal, November 2005

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

Effect of oxygen vacancies in the ${SrTiO}_{3}$ substrate on the electrical properties of the ${LaAlO}_{3} ∕ {SrTiO}_{3}$ interface
journal, March 2007

Electronic structure of a neutral oxygen vacancy in ${SrTiO}_{3}$
journal, December 2003

Orbital ordering under reduced symmetry in transition metal perovskites: Oxygen vacancy in SrTiO $_{3}$
journal, October 2012

Density-functional calculations of defect formation energies using supercell methods: Defects in diamond
journal, January 2005

Bulk electronic structure of SrTiO3: Experiment and theory
journal, December 2001

Structural and electronic properties of oxygen vacancies in cubic and antiferrodistortive phases of ${SrTiO}_{3}$
journal, May 2004

X-ray photoemission studies of the metal-insulator transition in ${LaAlO}_{3} / {SrTiO}_{3}$ structures grown by molecular beam epitaxy
journal, December 2009