Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2

McKenna, Keith P.; Wolf, Matthew J.; Shluger, Alexander L.; Lany, Stephan; Zunger, Alex

doi:10.1103/PhysRevLett.108.116403

Title: Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO₂ and m-ZrO₂

Authors:: McKenna, Keith P.; Wolf, Matthew J.; Shluger, Alexander L.; Lany, Stephan; Zunger, Alex

Publication Date:: Wed Mar 14 00:00:00 EDT 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1104212

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Name: Physical Review Letters Journal Volume: 108 Journal Issue: 11; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    McKenna, Keith P., Wolf, Matthew J., Shluger, Alexander L., Lany, Stephan, and Zunger, Alex. Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevLett.108.116403.

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                    McKenna, Keith P., Wolf, Matthew J., Shluger, Alexander L., Lany, Stephan, & Zunger, Alex. Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2.  United States.  https://doi.org/10.1103/PhysRevLett.108.116403

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                    McKenna, Keith P., Wolf, Matthew J., Shluger, Alexander L., Lany, Stephan, and Zunger, Alex. Wed .  
"Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2".  United States.  https://doi.org/10.1103/PhysRevLett.108.116403.

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@article{osti_1104212,

  title        = {Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2},

  author       = {McKenna, Keith P. and Wolf, Matthew J. and Shluger, Alexander L. and Lany, Stephan and Zunger, Alex},

  abstractNote = {},

  doi          = {10.1103/PhysRevLett.108.116403},

  journal      = {Physical Review Letters},

  number       = 11,

  volume       = 108,

  place        = {United States},

  year         = {Wed Mar 14 00:00:00 EDT 2012},

  month        = {Wed Mar 14 00:00:00 EDT 2012}

}

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Title: Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2

Citation Formats

Electronic hole localization in rutile and anatase TiO2 – Self-interaction correction in Δ-SCF DFT journal, April 2011

Magnetic effects at the interface between non-magnetic oxides journal, June 2007

Temperature Dependence of the Properties of the Strong-Coupling Polaron in a Slab of Polar Crystal journal, March 2003

Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic HfO 2 journal, October 2007

Electrical Properties and Defect Structure of Zirconia: I, Monoclinic Phase journal, December 1964

Screened-exchange determination of the electronic properties of monoclinic, tetragonal, and cubic zirconia journal, December 2007

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

Magnetoreflectance of ferromagnetic metal-insulator granular films with tunneling magnetoresistance journal, April 2009

Electrical Properties and Defect Structure of HfO2 journal, June 1967

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Polarons and effective electron-hole interaction in anisotropic polar crystals journal, January 1975

Atom-resolved imaging of ordered defect superstructures at individual grain boundaries journal, November 2011

Studies of polaron motion journal, November 1959

Femtosecond Dynamics of Electrons on Surfaces and at Interfaces journal, October 1997

Strain-Induced Ferroelectricity in Simple Rocksalt Binary Oxides journal, January 2010

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

Electronic Correlation in Anion p Orbitals Impedes Ferromagnetism due to Cation Vacancies in Zn Chalcogenides journal, July 2009

Femtosecond Dynamics of Electron Localization at Interfaces journal, January 1998

Trapping, self-trapping and the polaron family journal, May 2007

Electron paramagnetic resonance characterization of defects in monoclinic HfO2 and ZrO2 powders journal, November 2009

The lifetime of electrons, holes and excitons before self-trapping journal, September 1977

Theory of bound polarons in oxide compounds journal, April 2001

Electron localization and the transition from adiabatic to nonadiabatic charge transport in organic conductors journal, January 2010

The spin-polaron theory of high- T c superconductivity journal, February 1990

Dynamic disorder in molecular semiconductors: Charge transport in two dimensions journal, January 2011

The characteristics of hole trapping in HfO2∕SiO2 gate dielectrics with TiN gate electrode journal, October 2004

Hole superconductivity in oxides journal, March 1989

Tunneling of holes observed at work function measurements of metal/HfO2/SiO2/n-Si gate stacks journal, March 2010

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs journal, December 2008

Structural and electronic properties of ZrX 2 and HfX 2 (X = S and Se) from first principles calculations journal, May 2011

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

Crystallization of charge holes in the spin ladder of Sr14Cu24O41 journal, October 2004

Formation of Two-Dimensional Polarons that are Absent in Three-Dimensional Crystals journal, June 2007

Generalized Koopmans density functional calculations reveal the deep acceptor state of N O in ZnO journal, May 2010

Self-Trapping Barrier for Phonon Polaron in Anisotropic Crystal journal, January 2000

Magnetic interactions of Cr − Cr and Co − Co impurity pairs in ZnO within a band-gap corrected density functional approach journal, June 2008

Electron transport in TiO 2 probed by THz time-domain spectroscopy journal, February 2004

Polarons and confinement of electronic motion to two dimensions in a layered manganite journal, April 2006

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

Dual nature of acceptors in GaN and ZnO: The curious case of the shallow MgGa deep state journal, April 2010

Title: Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO₂ and m-ZrO₂

Electronic hole localization in rutile and anatase TiO2 – Self-interaction correction in Δ-SCF DFT
journal, April 2011

Magnetic effects at the interface between non-magnetic oxides
journal, June 2007

Temperature Dependence of the Properties of the Strong-Coupling Polaron in a Slab of Polar Crystal
journal, March 2003

Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic ${HfO}_{2}$
journal, October 2007

Electrical Properties and Defect Structure of Zirconia: I, Monoclinic Phase
journal, December 1964

Screened-exchange determination of the electronic properties of monoclinic, tetragonal, and cubic zirconia
journal, December 2007

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

Magnetoreflectance of ferromagnetic metal-insulator granular films with tunneling magnetoresistance
journal, April 2009

Electrical Properties and Defect Structure of HfO2
journal, June 1967

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Polarons and effective electron-hole interaction in anisotropic polar crystals
journal, January 1975

Atom-resolved imaging of ordered defect superstructures at individual grain boundaries
journal, November 2011

Studies of polaron motion
journal, November 1959

Femtosecond Dynamics of Electrons on Surfaces and at Interfaces
journal, October 1997

Strain-Induced Ferroelectricity in Simple Rocksalt Binary Oxides
journal, January 2010

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

Electronic Correlation in Anion $p$ Orbitals Impedes Ferromagnetism due to Cation Vacancies in Zn Chalcogenides
journal, July 2009

Femtosecond Dynamics of Electron Localization at Interfaces
journal, January 1998

Trapping, self-trapping and the polaron family
journal, May 2007

Electron paramagnetic resonance characterization of defects in monoclinic HfO2 and ZrO2 powders
journal, November 2009

The lifetime of electrons, holes and excitons before self-trapping
journal, September 1977

Theory of bound polarons in oxide compounds
journal, April 2001

Electron localization and the transition from adiabatic to nonadiabatic charge transport in organic conductors
journal, January 2010

The spin-polaron theory of high- T _c superconductivity
journal, February 1990

Dynamic disorder in molecular semiconductors: Charge transport in two dimensions
journal, January 2011

The characteristics of hole trapping in HfO2∕SiO2 gate dielectrics with TiN gate electrode
journal, October 2004

Hole superconductivity in oxides
journal, March 1989

Tunneling of holes observed at work function measurements of metal/HfO2/SiO2/n-Si gate stacks
journal, March 2010

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008

Structural and electronic properties of ZrX ₂ and HfX ₂ (X = S and Se) from first principles calculations
journal, May 2011

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

Crystallization of charge holes in the spin ladder of Sr14Cu24O41
journal, October 2004

Formation of Two-Dimensional Polarons that are Absent in Three-Dimensional Crystals
journal, June 2007

Generalized Koopmans density functional calculations reveal the deep acceptor state of $N_{O}$ in ZnO
journal, May 2010

Self-Trapping Barrier for Phonon Polaron in Anisotropic Crystal
journal, January 2000

Magnetic interactions of $Cr − Cr$ and $Co − Co$ impurity pairs in $ZnO$ within a band-gap corrected density functional approach
journal, June 2008

Electron transport in ${TiO}_{2}$ probed by THz time-domain spectroscopy
journal, February 2004

Polarons and confinement of electronic motion to two dimensions in a layered manganite
journal, April 2006

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

Dual nature of acceptors in GaN and ZnO: The curious case of the shallow MgGa deep state
journal, April 2010