Tunable band structures in digital oxides with layered crystal habits

Shin, Yongjin; Rondinelli, James M.

doi:10.1103/PhysRevB.96.195108

Title: Tunable band structures in digital oxides with layered crystal habits

Authors:: Shin, Yongjin; Rondinelli, James M.

Publication Date:: 2017-11-02

Sponsoring Org.:: USDOE

OSTI Identifier:: 1406657

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 96 Journal Issue: 19; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Shin, Yongjin, and Rondinelli, James M. Tunable band structures in digital oxides with layered crystal habits.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevB.96.195108.

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                    Shin, Yongjin, & Rondinelli, James M. Tunable band structures in digital oxides with layered crystal habits.  United States.  https://doi.org/10.1103/PhysRevB.96.195108

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                    Shin, Yongjin, and Rondinelli, James M. Thu .  
"Tunable band structures in digital oxides with layered crystal habits".  United States.  https://doi.org/10.1103/PhysRevB.96.195108.

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@article{osti_1406657,

  title        = {Tunable band structures in digital oxides with layered crystal habits},

  author       = {Shin, Yongjin and Rondinelli, James M.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.96.195108},

  journal      = {Physical Review B},

  number       = 19,

  volume       = 96,

  place        = {United States},

  year         = {2017},

  month        = {11}

}

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Title: Tunable band structures in digital oxides with layered crystal habits

Citation Formats

Cationic Disorder and Phase Segregation in LaAlO 3 / SrTiO 3 Heterointerfaces Evidenced by Medium-Energy Ion Spectroscopy journal, September 2009

Tuning between the metallic antiferromagnetic and ferromagnetic phases of La 1 − x Sr x MnO 3 near x = 0.5 by digital synthesis journal, October 2009

Projector augmented-wave method journal, December 1994

Oxide superlattices with alternating p and n interfaces journal, July 2009

Controlling Band Gap Energies in Cluster-Assembled Ionic Solids through Internal Electric Fields journal, September 2010

Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180° domain walls journal, January 2006

Nonhomogeneous charge distribution in layered high- T c superconductors journal, June 1990

Interface structure of Sr Ti O 3 ∕ La Al O 3 at elevated temperatures studied in situ by synchrotron x rays journal, June 2007

Metallic and Insulating Oxide Interfaces Controlled by Electronic Correlations journal, February 2011

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

Polarity of oxide surfaces and nanostructures journal, December 2007

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

Band Offsets in Lattice-Matched Heterojunctions: A Model and First-Principles Calculations for GaAs/AlAs journal, August 1988

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

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators journal, August 1995

Polar oxide surfaces journal, July 2000

New inorganic spinel oxides for use as negative electrode materials in future lithium-ion batteries journal, September 1999

Massive band gap variation in layered oxides through cation ordering journal, January 2015

Dielectric constants and crystal structures of CaYAlO4, CaNdAlO4, and SrLaAlO4, and deviations from the oxide additivity rule journal, May 1992

Epitaxial Stabilization of Oxides in Thin Films journal, October 2002

Bulk Magnetic Order in a Two-Dimensional Ni 1 + / Ni 2 + ( d 9 / d 8 ) Nickelate, Isoelectronic with Superconducting Cuprates journal, May 2010

Effect of an Internal Electric Field on the Redox Energies of ALn TiO 4 ( A = Na or Li, Ln = Y or Rare-Earth) journal, September 2013

Octahedral Rotation-Induced Ferroelectricity in Cation Ordered Perovskites journal, April 2012

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

CrO 2 : A Self-Doped Double Exchange Ferromagnet journal, May 1998

Strong polarization enhancement in asymmetric three-component ferroelectric superlattices journal, January 2005

Improper ferroelectricity in perovskite oxide artificial superlattices journal, April 2008

High Mobility in LaAlO3/SrTiO3 Heterostructures: Origin, Dimensionality, and Perspectives journal, May 2007

Influence of internal electric field on the transport properties of the magnetoplumbite system BaFe 12-x Mn x O 19 journal, January 1987

The origin of two-dimensional electron gases at oxide interfaces: insights from theory journal, March 2014

Special points for Brillouin-zone integrations journal, June 1976

Visualizing short-range charge transfer at the interfaces between ferromagnetic and superconducting oxides journal, August 2013

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

First principles phonon calculations in materials science journal, November 2015

Polar Cation Ordering: A Route to Introducing >10% Bond Strain Into Layered Oxide Films journal, September 2014

Electrostatic stability of insulating surfaces: Theory and applications journal, November 2011

Structure-Property Relation of SrTiO3/LaAlO3 Interfaces journal, May 2009

Lattice Relaxation in Oxide Heterostructures: LaTiO 3 / SrTiO 3 Superlattices journal, July 2006

Engineered materials for all-optical helicity-dependent magnetic switching journal, February 2014

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal, April 2008

Ab Initio Design of Perovskite Alloys with Predetermined Properties: The Case of Pb ( Sc 0.5 Nb 0.5 ) O 3 journal, August 2001

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Why some interfaces cannot be sharp journal, January 2006

Cation-ordering effects in the single layered manganite La2/3Sr4/3MnO4 journal, February 2011

Build your own superlattice journal, January 2005

A polarity-induced defect mechanism for conductivity and magnetism at polar–nonpolar oxide interfaces journal, October 2014

Polarity-induced oxygen vacancies at LaAlO 3 ∕ SrTiO 3 interfaces journal, October 2010

Improved tetrahedron method for Brillouin-zone integrations journal, June 1994

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures journal, October 2008

The thermodynamic scale of inorganic crystalline metastability journal, November 2016

Deriving accurate work functions from thin-slab calculations journal, January 1999

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Anomalous properties in ferroelectrics induced by atomic ordering journal, September 2001

Screening mechanisms at polar oxide heterointerfaces journal, June 2016

Cationic Disorder and Phase Segregation in ${LaAlO}_{3} / {SrTiO}_{3}$ Heterointerfaces Evidenced by Medium-Energy Ion Spectroscopy
journal, September 2009

Tuning between the metallic antiferromagnetic and ferromagnetic phases of ${La}_{1 - x} {Sr}_{x} {MnO}_{3}$ near $x = 0.5$ by digital synthesis
journal, October 2009

Projector augmented-wave method
journal, December 1994

Oxide superlattices with alternating $p$ and $n$ interfaces
journal, July 2009

Controlling Band Gap Energies in Cluster-Assembled Ionic Solids through Internal Electric Fields
journal, September 2010

Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180° domain walls
journal, January 2006

Nonhomogeneous charge distribution in layered high- $T_{c}$ superconductors
journal, June 1990

Interface structure of $Sr Ti O_{3} ∕ La Al O_{3}$ at elevated temperatures studied in situ by synchrotron x rays
journal, June 2007

Metallic and Insulating Oxide Interfaces Controlled by Electronic Correlations
journal, February 2011

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

Polarity of oxide surfaces and nanostructures
journal, December 2007

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

Band Offsets in Lattice-Matched Heterojunctions: A Model and First-Principles Calculations for GaAs/AlAs
journal, August 1988

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

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995

Polar oxide surfaces
journal, July 2000

New inorganic spinel oxides for use as negative electrode materials in future lithium-ion batteries
journal, September 1999

Massive band gap variation in layered oxides through cation ordering
journal, January 2015

Dielectric constants and crystal structures of CaYAlO4, CaNdAlO4, and SrLaAlO4, and deviations from the oxide additivity rule
journal, May 1992

Epitaxial Stabilization of Oxides in Thin Films
journal, October 2002

Bulk Magnetic Order in a Two-Dimensional ${Ni}^{1 +} / {Ni}^{2 +}$ ( $d^{9} / d^{8}$ ) Nickelate, Isoelectronic with Superconducting Cuprates
journal, May 2010

Effect of an Internal Electric Field on the Redox Energies of ALn TiO ₄ ( A = Na or Li, Ln = Y or Rare-Earth)
journal, September 2013

Octahedral Rotation-Induced Ferroelectricity in Cation Ordered Perovskites
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${CrO}_{2}$ : A Self-Doped Double Exchange Ferromagnet
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Strong polarization enhancement in asymmetric three-component ferroelectric superlattices
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Improper ferroelectricity in perovskite oxide artificial superlattices
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High Mobility in ${LaAlO}_{3} / {SrTiO}_{3}$ Heterostructures: Origin, Dimensionality, and Perspectives
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Visualizing short-range charge transfer at the interfaces between ferromagnetic and superconducting oxides
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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First principles phonon calculations in materials science
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Polar Cation Ordering: A Route to Introducing >10% Bond Strain Into Layered Oxide Films
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Electrostatic stability of insulating surfaces: Theory and applications
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Structure-Property Relation of SrTiO₃/LaAlO₃ Interfaces
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Lattice Relaxation in Oxide Heterostructures: ${LaTiO}_{3} / {SrTiO}_{3}$ Superlattices
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Engineered materials for all-optical helicity-dependent magnetic switching
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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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Ab Initio Design of Perovskite Alloys with Predetermined Properties: The Case of $Pb ({Sc}_{0.5} {Nb}_{0.5}) O_{3}$
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A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface
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Atomically engineered ferroic layers yield a room-temperature magnetoelectric multiferroic
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Why some interfaces cannot be sharp
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Cation-ordering effects in the single layered manganite La2/3Sr4/3MnO4
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A polarity-induced defect mechanism for conductivity and magnetism at polar–nonpolar oxide interfaces
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Polarity-induced oxygen vacancies at ${LaAlO}_{3} ∕ {SrTiO}_{3}$ interfaces
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Improved tetrahedron method for Brillouin-zone integrations
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First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
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The thermodynamic scale of inorganic crystalline metastability
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Deriving accurate work functions from thin-slab calculations
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Inversion Symmetry Breaking by Oxygen Octahedral Rotations in the Ruddlesden-Popper $Na R {TiO}_{4}$ Family
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Anomalous properties in ferroelectrics induced by atomic ordering
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Screening mechanisms at polar oxide heterointerfaces
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