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

Authors:
;
Publication Date:
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.
Shin, Yongjin, & Rondinelli, James M. Tunable band structures in digital oxides with layered crystal habits. United States. doi:10.1103/PhysRevB.96.195108.
Shin, Yongjin, and Rondinelli, James M. Thu . "Tunable band structures in digital oxides with layered crystal habits". United States. doi:10.1103/PhysRevB.96.195108.
@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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.96.195108

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Works referenced in this record:

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

  • Chaki, Nirmalya K.; Mandal, Sukhendu; Reber, Arthur C.
  • ACS Nano, Vol. 4, Issue 10
  • DOI: 10.1021/nn101640r

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

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

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

  • Baldereschi, Alfonso; Baroni, Stefano; Resta, Raffaele
  • Physical Review Letters, Vol. 61, Issue 6
  • DOI: 10.1103/PhysRevLett.61.734

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

  • Balachandran, Prasanna V.; Rondinelli, James M.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7191

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

  • Gorbenko, O. Yu.; Samoilenkov, S. V.; Graboy, I. E.
  • Chemistry of Materials, Vol. 14, Issue 10
  • DOI: 10.1021/cm021111v

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

  • Poltavets, Viktor V.; Lokshin, Konstantin A.; Nevidomskyy, Andriy H.
  • Physical Review Letters, Vol. 104, Issue 20
  • DOI: 10.1103/PhysRevLett.104.206403

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

  • Song, Sang-Hoon; Ahn, Kyunghan; Kanatzidis, Mercouri G.
  • Chemistry of Materials, Vol. 25, Issue 19
  • DOI: 10.1021/cm401814z

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

  • Lee, Ho Nyung; Christen, Hans M.; Chisholm, Matthew F.
  • Nature, Vol. 433, Issue 7024
  • DOI: 10.1038/nature03261

Improper ferroelectricity in perovskite oxide artificial superlattices
journal, April 2008

  • Bousquet, Eric; Dawber, Matthew; Stucki, Nicolas
  • Nature, Vol. 452, Issue 7188
  • DOI: 10.1038/nature06817

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

  • Fontcuberta, J.; Obradors, X.; Goodenough, J. B.
  • Journal of Physics C: Solid State Physics, Vol. 20, Issue 3
  • DOI: 10.1088/0022-3719/20/3/014

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

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

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

  • Chien, Te Yu; Kourkoutis, Lena F.; Chakhalian, Jak
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms3336

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


Local-density functional and on-site correlations: The electronic structure of La 2 CuO 4 and LaCuO 3
journal, May 1994


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

  • Nelson-Cheeseman, Brittany B.; Zhou, Hua; Balachandran, Prasanna V.
  • Advanced Functional Materials, Vol. 24, Issue 43
  • DOI: 10.1002/adfm.201401077

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


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

  • Huijben, Mark; Brinkman, Alexander; Koster, Gertjan
  • Advanced Materials, Vol. 21, Issue 17, p. 1665-1677
  • DOI: 10.1002/adma.200801448

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

  • Mangin, S.; Gottwald, M.; Lambert, C-H.
  • Nature Materials, Vol. 13, Issue 3
  • DOI: 10.1038/nmat3864

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


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


Atomically engineered ferroic layers yield a room-temperature magnetoelectric multiferroic
journal, September 2016

  • Mundy, Julia A.; Brooks, Charles M.; Holtz, Megan E.
  • Nature, Vol. 537, Issue 7621
  • DOI: 10.1038/nature19343

Why some interfaces cannot be sharp
journal, January 2006

  • Nakagawa, Naoyuki; Hwang, Harold Y.; Muller, David A.
  • Nature Materials, Vol. 5, Issue 3, p. 204-209
  • DOI: 10.1038/nmat1569

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

  • Nelson-Cheeseman, B. B.; Shah, A. B.; Santos, T. S.
  • Applied Physics Letters, Vol. 98, Issue 7
  • DOI: 10.1063/1.3554387

Build your own superlattice
journal, January 2005

  • Rijnders, Guus; Blank, Dave H. A.
  • Nature, Vol. 433, Issue 7024
  • DOI: 10.1038/433369a

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

  • Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping
  • Science Advances, Vol. 2, Issue 11
  • DOI: 10.1126/sciadv.1600225

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


Inversion Symmetry Breaking by Oxygen Octahedral Rotations in the Ruddlesden-Popper Na R TiO 4 Family
journal, May 2014


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

  • George, A. M.; Íñiguez, Jorge; Bellaiche, L.
  • Nature, Vol. 413, Issue 6851
  • DOI: 10.1038/35092530

Screening mechanisms at polar oxide heterointerfaces
journal, June 2016