Magnetism and Metal-Insulator Transition in Oxygen Deficient SrTiO3

Lopez-Bezanilla, Alejandro; Ganesh, Panchapakesan; Littlewood, Peter B.

doi:10.1103/PhysRevB.92.115112

Title: Magnetism and Metal-Insulator Transition in Oxygen Deficient SrTiO₃

Abstract

First-principles calculations to study the electronic and magnetic properties of bulk, oxygen-deficient SrTiO₃ (STO) under different doping conditions and densities have been conducted. The appearance of magnetism in oxygen-deficient STO is not determined solely by the presence of a single oxygen vacancy but by the density of free carriers and the relative proximity of the vacant sites. We find that while an isolated vacancy behaves as a non-magnetic double donor, manipulation of the doping conditions allows the stability of a single donor state, with emergent local moments coupled ferromagnetically by carriers in the conduction band (CB). Strong local lattice distortions enhance the binding of this state. As a result, the energy of the in-gap local moment can be further tuned by orthorhombic strain. Consequently we find that the free- carrier density and strain are fundamental components to obtaining trapped spin-polarized electrons in oxygen-deficient STO, which may have important implications in the design of optical devices.

Authors:

Lopez-Bezanilla, Alejandro ^[1]; Ganesh, Panchapakesan ^[2]; Littlewood, Peter B. ^[3]

Argonne National Lab. (ANL), Argonne, IL (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Chicago, IL (United States)

Publication Date:: Tue Sep 08 00:00:00 EDT 2015

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1215569

Alternate Identifier(s):: OSTI ID: 1214345; OSTI ID: 1357892

Grant/Contract Number:: AC02-06CH11357; AC05-00OR22725

Resource Type:: Accepted Manuscript

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

Additional Journal Information:: Journal Volume: 92; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Lopez-Bezanilla, Alejandro, Ganesh, Panchapakesan, and Littlewood, Peter B. Magnetism and Metal-Insulator Transition in Oxygen Deficient SrTiO3.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.92.115112.

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                    Lopez-Bezanilla, Alejandro, Ganesh, Panchapakesan, & Littlewood, Peter B. Magnetism and Metal-Insulator Transition in Oxygen Deficient SrTiO3.  United States.  https://doi.org/10.1103/PhysRevB.92.115112

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                    Lopez-Bezanilla, Alejandro, Ganesh, Panchapakesan, and Littlewood, Peter B. Tue .  
"Magnetism and Metal-Insulator Transition in Oxygen Deficient SrTiO3".  United States.  https://doi.org/10.1103/PhysRevB.92.115112.  https://www.osti.gov/servlets/purl/1215569.

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@article{osti_1215569,

  title        = {Magnetism and Metal-Insulator Transition in Oxygen Deficient SrTiO3},

  author       = {Lopez-Bezanilla, Alejandro and Ganesh, Panchapakesan and Littlewood, Peter B.},

  abstractNote = {First-principles calculations to study the electronic and magnetic properties of bulk, oxygen-deficient SrTiO3 (STO) under different doping conditions and densities have been conducted. The appearance of magnetism in oxygen-deficient STO is not determined solely by the presence of a single oxygen vacancy but by the density of free carriers and the relative proximity of the vacant sites. We find that while an isolated vacancy behaves as a non-magnetic double donor, manipulation of the doping conditions allows the stability of a single donor state, with emergent local moments coupled ferromagnetically by carriers in the conduction band (CB). Strong local lattice distortions enhance the binding of this state. As a result, the energy of the in-gap local moment can be further tuned by orthorhombic strain. Consequently we find that the free- carrier density and strain are fundamental components to obtaining trapped spin-polarized electrons in oxygen-deficient STO, which may have important implications in the design of optical devices.},

  doi          = {10.1103/PhysRevB.92.115112},

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

  number       = ,

  volume       = 92,

  place        = {United States},

  year         = {Tue Sep 08 00:00:00 EDT 2015},

  month        = {Tue Sep 08 00:00:00 EDT 2015}

}

Copy to clipboard

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In Situ Control of Separate Electronic Phases on SrTiO ₃ Surfaces by Oxygen Dosing
journal, June 2016

Dudy, Lenart; Sing, Michael; Scheiderer, Philipp
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Title: Magnetism and Metal-Insulator Transition in Oxygen Deficient SrTiO3

Abstract

Citation Formats

Localized Metallic Conductivity and Self-Healing during Thermal Reduction of SrTiO 3 journal, February 2002

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

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

Nanoscale control of an interfacial metal–insulator transition at room temperature journal, March 2008

Two-dimensional electron gas with universal subbands at the surface of SrTiO3 journal, January 2011

Watch out for the lack of oxygen journal, July 2007

Critical thickness for ferromagnetism in LaAlO3/SrTiO3 heterostructures journal, January 2012

Evidence of oxygen-vacancy-induced ferromagnetic order in single crystal Mn-doped SrTiO 3 journal, July 2012

Co-Doped ( La , Sr ) TiO 3 − δ : A High Curie Temperature Diluted Magnetic System with Large Spin Polarization journal, January 2006

Oxygen vacancy induced photoluminescence and ferromagnetism in SrTiO 3 thin films by molecular beam epitaxy journal, October 2013

A search for defect related ferromagnetism in SrTiO3 journal, September 2010

Persistent optically induced magnetism in oxygen-deficient strontium titanate journal, March 2014

Room-temperature electronically-controlled ferromagnetism at the LaAlO3/SrTiO3 interface journal, September 2014

Projector augmented-wave method journal, December 1994

Generalized Gradient Approximation Made Simple journal, October 1996

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

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems journal, July 2013

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

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Anti-ferrodistortive-Like Oxygen-Octahedron Rotation Induced by the Oxygen Vacancy in Cubic SrTiO 3 journal, October 2012

Electron Correlation in Oxygen Vacancy in SrTiO 3 journal, November 2013

Electronic structure of oxygen vacancies in SrTiO 3 and LaAlO 3 journal, October 2012

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

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

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Stress-induced ferroelectricity and soft phonon modes in SrTi O 3 journal, January 1976

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Elastic strain engineering of ferroic oxides journal, February 2014

Donor impurity band exchange in dilute ferromagnetic oxides journal, January 2005

Blue-light emission at room temperature from Ar+-irradiated SrTiO3 journal, October 2005

In Situ Control of Separate Electronic Phases on SrTiO 3 Surfaces by Oxygen Dosing journal, June 2016

Interface Engineering and Emergent Phenomena in Oxide Heterostructures journal, August 2018

Imaging of room-temperature ferromagnetic nano-domains at the surface of a non-magnetic oxide journal, June 2016

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Title: Magnetism and Metal-Insulator Transition in Oxygen Deficient SrTiO₃

Localized Metallic Conductivity and Self-Healing during Thermal Reduction of ${SrTiO}_{3}$
journal, February 2002

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

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

Nanoscale control of an interfacial metal–insulator transition at room temperature
journal, March 2008

Two-dimensional electron gas with universal subbands at the surface of SrTiO₃
journal, January 2011

Watch out for the lack of oxygen
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Critical thickness for ferromagnetism in LaAlO3/SrTiO3 heterostructures
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Evidence of oxygen-vacancy-induced ferromagnetic order in single crystal Mn-doped SrTiO ₃
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Co-Doped $(La, Sr) {TiO}_{3 - δ}$ : A High Curie Temperature Diluted Magnetic System with Large Spin Polarization
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Oxygen vacancy induced photoluminescence and ferromagnetism in SrTiO ₃ thin films by molecular beam epitaxy
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Persistent optically induced magnetism in oxygen-deficient strontium titanate
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Room-temperature electronically-controlled ferromagnetism at the LaAlO3/SrTiO3 interface
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Projector augmented-wave method
journal, December 1994

Generalized Gradient Approximation Made Simple
journal, October 1996

Ab initio molecular dynamics for open-shell transition metals
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
journal, July 2013

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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Defect States Induced by Oxygen Vacancies in Cubic SrTiO ₃ : First-Principles Calculations
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Anti-ferrodistortive-Like Oxygen-Octahedron Rotation Induced by the Oxygen Vacancy in Cubic SrTiO ₃
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Electron Correlation in Oxygen Vacancy in ${SrTiO}_{3}$
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Orbital ordering under reduced symmetry in transition metal perovskites: Oxygen vacancy in SrTiO $_{3}$
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First-principles calculations of the atomic and electronic structure of $F$ centers in the bulk and on the (001) surface of $Sr Ti O_{3}$
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Vacancies and small polarons in ${SrTiO}_{3}$
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Room-temperature ferroelectricity in strained SrTiO₃
journal, August 2004

Elastic strain engineering of ferroic oxides
journal, February 2014

Donor impurity band exchange in dilute ferromagnetic oxides
journal, January 2005

Blue-light emission at room temperature from Ar+-irradiated SrTiO3
journal, October 2005

In Situ Control of Separate Electronic Phases on SrTiO ₃ Surfaces by Oxygen Dosing
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