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Title: Property control from polyhedral connectivity in A B O 3 oxides

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1546845
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: 100 Journal Issue: 6; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Wagner, Nicholas, Seshadri, Ram, and Rondinelli, James M. Property control from polyhedral connectivity in A B O 3 oxides. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.100.064101.
Wagner, Nicholas, Seshadri, Ram, & Rondinelli, James M. Property control from polyhedral connectivity in A B O 3 oxides. United States. doi:10.1103/PhysRevB.100.064101.
Wagner, Nicholas, Seshadri, Ram, and Rondinelli, James M. Thu . "Property control from polyhedral connectivity in A B O 3 oxides". United States. doi:10.1103/PhysRevB.100.064101.
@article{osti_1546845,
title = {Property control from polyhedral connectivity in A B O 3 oxides},
author = {Wagner, Nicholas and Seshadri, Ram and Rondinelli, James M.},
abstractNote = {},
doi = {10.1103/PhysRevB.100.064101},
journal = {Physical Review B},
number = 6,
volume = 100,
place = {United States},
year = {2019},
month = {8}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.100.064101

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Cited by: 1 work
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Works referenced in this record:

Projector augmented-wave method
journal, December 1994


Investigations of the electronic structure of d0 transition metal oxides belonging to the perovskite family
journal, October 2003


The bulk modulus-volume relationship for oxide compounds and related geophysical problems
journal, August 1965

  • Anderson, Orson L.; Nafe, John E.
  • Journal of Geophysical Research, Vol. 70, Issue 16
  • DOI: 10.1029/JZ070i016p03951

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976


The emergence of perovskite solar cells
journal, July 2014

  • Green, Martin A.; Ho-Baillie, Anita; Snaith, Henry J.
  • Nature Photonics, Vol. 8, Issue 7, p. 506-514
  • DOI: 10.1038/nphoton.2014.134

Strain Tuning of Ferroelectric Polarization in Hybrid Organic Inorganic Perovskite Compounds
journal, October 2015

  • Ghosh, Saurabh; Di Sante, Domenico; Stroppa, Alessandro
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 22
  • DOI: 10.1021/acs.jpclett.5b01806

wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008

  • Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su
  • Computer Physics Communications, Vol. 178, Issue 9
  • DOI: 10.1016/j.cpc.2007.11.016

Quantum confinement in oxide quantum wells
journal, December 2013


Thermodynamic assessment of the BaO - TiO2 quasibinary system
journal, September 2000


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


Geometrical lattice engineering of complex oxide heterostructures: a designer approach to emergent quantum states
journal, August 2016

  • Liu, Xiaoran; Middey, S.; Cao, Yanwei
  • MRS Communications, Vol. 6, Issue 3
  • DOI: 10.1557/mrc.2016.24

Crystal and Magnetic Structures of 2H BaMnO 3
journal, March 2000

  • Cussen, E. J.; Battle, P. D.
  • Chemistry of Materials, Vol. 12, Issue 3
  • DOI: 10.1021/cm991144j

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

Orbital-free density functional theory implementation with the projector augmented-wave method
journal, December 2014

  • Lehtomäki, Jouko; Makkonen, Ilja; Caro, Miguel A.
  • The Journal of Chemical Physics, Vol. 141, Issue 23
  • DOI: 10.1063/1.4903450

Nature of the octahedral tilting phase transitions in perovskites: A case study of CaMnO 3
journal, January 2018


The Elastic Behaviour of a Crystalline Aggregate
journal, May 1952


Controlled lateral anisotropy in correlated manganite heterostructures by interface-engineered oxygen octahedral coupling
journal, March 2016

  • Liao, Z.; Huijben, M.; Zhong, Z.
  • Nature Materials, Vol. 15, Issue 4
  • DOI: 10.1038/nmat4579

Structural distortion and suppression of superconductivity in stoichiometric B 1 MoN epitaxial thin films
journal, February 2006


Structure and magnetism of 4H-BaMnO3−x () and 4H-Ba0.5Sr0.5MnO3−x ()
journal, January 2006


Colloquium : Emergent properties in plane view: Strong correlations at oxide interfaces
journal, October 2014

  • Chakhalian, Jak; Freeland, John W.; Millis, Andrew J.
  • Reviews of Modern Physics, Vol. 86, Issue 4
  • DOI: 10.1103/RevModPhys.86.1189

Elastic properties, Debye temperature, density of states and electron–phonon coupling of ZrB12 under pressure
journal, February 2012


Band-gap engineering of functional perovskites through quantum confinement and tunneling
journal, April 2015


Pressure effects on charge-ordering transitions in Perovskite manganites
journal, March 1997


Lattice, elastic, polarization, and electrostrictive properties of BaTiO3 from first-principles
journal, August 2010

  • Wang, J. J.; Meng, F. Y.; Ma, X. Q.
  • Journal of Applied Physics, Vol. 108, Issue 3
  • DOI: 10.1063/1.3462441

Elasticity of CaTiO3, SrTiO3 and BaTiO3 perovskites up to 3.0 Gpa: the effect of crystallographic structure
journal, July 1993

  • Fischer, GeorgeJ.; Wang, Zichao; Karato, Shun-ichiro
  • Physics and Chemistry of Minerals, Vol. 20, Issue 2
  • DOI: 10.1007/BF00207202

Phase stability of the SrMn O 3 hexagonal perovskite system at high pressure and temperature
journal, December 2014

  • Nielsen, Morten Bormann; Ceresoli, Davide; Parisiades, Paraskevas
  • Physical Review B, Vol. 90, Issue 21
  • DOI: 10.1103/PhysRevB.90.214101

Phase relations in the Barium Titanate-Titanium Oxide System
journal, August 1991


A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
journal, October 2011


Necessary and sufficient elastic stability conditions in various crystal systems
journal, December 2014


Control of octahedral connectivity in perovskite oxide heterostructures: An emerging route to multifunctional materials discovery
journal, March 2012

  • Rondinelli, James M.; May, Steven J.; Freeland, John W.
  • MRS Bulletin, Vol. 37, Issue 3
  • DOI: 10.1557/mrs.2012.49

Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects
journal, March 2017

  • Yuk, Simuck F.; Pitike, Krishna Chaitanya; Nakhmanson, Serge M.
  • Scientific Reports, Vol. 7, Issue 1
  • DOI: 10.1038/srep43482

Structures of the ferroelectric phases of barium titanate
journal, March 1993

  • Kwei, G. H.; Lawson, A. C.; Billinge, S. J. L.
  • The Journal of Physical Chemistry, Vol. 97, Issue 10
  • DOI: 10.1021/j100112a043

Toward an artificial Mott insulator: Correlations in confined high-density electron liquids in SrTiO 3
journal, November 2012


Tuning magnetic anisotropy by interfacially engineering the oxygen coordination environment in a transition metal oxide
journal, March 2016

  • Kan, Daisuke; Aso, Ryotaro; Sato, Riko
  • Nature Materials, Vol. 15, Issue 4
  • DOI: 10.1038/nmat4580

Generalized-gradient-functional treatment of strain in density-functional perturbation theory
journal, July 2005


Band gap engineering strategy via polarization rotation in perovskite ferroelectrics
journal, April 2014

  • Wang, Fenggong; Grinberg, Ilya; Rappe, Andrew M.
  • Applied Physics Letters, Vol. 104, Issue 15
  • DOI: 10.1063/1.4871707

Evolution of electronic and magnetic properties in four polytypes of BaRuO 3 : a first-principles study
journal, November 2013


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


Refinement of hexagonal BaTiO3
journal, February 1994

  • Akimoto, J.; Gotoh, Y.; Oosawa, Y.
  • Acta Crystallographica Section C Crystal Structure Communications, Vol. 50, Issue 2
  • DOI: 10.1107/S0108270193008637

Effect of Interfacial Octahedral Behavior in Ultrathin Manganite Films
journal, April 2014

  • Moon, E. J.; Balachandran, P. V.; Kirby, B. J.
  • Nano Letters, Vol. 14, Issue 5
  • DOI: 10.1021/nl500235f

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds
journal, October 2016

  • de Jong, Maarten; Chen, Wei; Notestine, Randy
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep34256

Surface stability of epitaxial La 0.7 Sr 0.3 MnO 3 thin films on (111)-oriented SrTiO 3
journal, May 2013

  • Hallsteinsen, I.; Boschker, J. E.; Nord, M.
  • Journal of Applied Physics, Vol. 113, Issue 18
  • DOI: 10.1063/1.4804312

Oxygen-deficient perovskites: linking structure, energetics and ion transport
journal, January 2006

  • Stølen, Svein; Bakken, Egil; Mohn, Chris E.
  • Phys. Chem. Chem. Phys., Vol. 8, Issue 4
  • DOI: 10.1039/B512271F

Pressure-enhanced Insulating State and Trigonal Distortion Relaxation in Geometrically Frustrated Pyrochlore Eu 2 Sn 2 O 7
journal, April 2016

  • Zhao, Yongsheng; Yang, Wenge; Li, Nana
  • The Journal of Physical Chemistry C, Vol. 120, Issue 17
  • DOI: 10.1021/acs.jpcc.6b02246

Die Gesetze der Krystallochemie
journal, May 1926


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


Crystalline symmetry controlled magnetic switching in epitaxial (111) La 0.7 Sr 0.3 MnO 3 thin films
journal, June 2015

  • Hallsteinsen, I.; Folven, E.; Olsen, F. K.
  • APL Materials, Vol. 3, Issue 6
  • DOI: 10.1063/1.4907877

Synthesis and crystal structure of a new hexagonal perovskite 7H-Ba 7 Li 1.75 Mn 3.5 O 15.75 with Mn 4+ /Mn 5+ charge distribution
journal, January 2015

  • Tarakina, N. V.; Tyutyunnik, A. P.; Bazuev, G. V.
  • Dalton Transactions, Vol. 44, Issue 42
  • DOI: 10.1039/C5DT01528F

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


Novel Charge Ordering in the Trimer Iridium Oxide BaIrO3
journal, March 2016


Temperature Dependence of the Optical Absorption Edge in Hexagonal BaTiO 3
journal, October 1995

  • Akishige, Yukikuni
  • Journal of the Physical Society of Japan, Vol. 64, Issue 10
  • DOI: 10.1143/JPSJ.64.4033

Optical properties, lattice dynamics, and structural phase transition in hexagonal 2 H BaMn O 3 single crystals
journal, October 2015


Growth and characterization of charge carrier spatially confined SrMnO3/La0.7Sr0.3MnO3/SrMnO3 trilayers
journal, February 2017


Electrical and magnetic properties of the two crystallographic forms of BaRuO 3
journal, February 1999


Study of mechanical, electronic and optical properties of PbZrO 3 and PbHfO 3 ; DFT approach
journal, March 2019

  • Rashid, Muhammad; Mahmood, Q.; Babar, Faizan
  • Materials Research Express, Vol. 6, Issue 6
  • DOI: 10.1088/2053-1591/ab0f05

Polarization Fluctuations and the Optical-Absorption Edge in BaTi O 3
journal, October 1970


Lattice Effects on the Magnetoresistance in Doped LaMn O 3
journal, July 1995


Corner- versus face-sharing octahedra in A Mn O 3 perovskites ( A = Ca , Sr, and Ba)
journal, May 2007


Cation disorder and size effects in magnetoresistive manganese oxide perovskites
journal, December 1996


Role of local geometry in the spin and orbital structure of transition metal compounds
journal, March 2016

  • Khomskii, D. I.; Kugel, K. I.; Sboychakov, A. O.
  • Journal of Experimental and Theoretical Physics, Vol. 122, Issue 3
  • DOI: 10.1134/S1063776116030079

Electronic structure and magnetic properties of cubic and hexagonal Sr Mn O 3
journal, October 2006


Strain Tuning of Ferroelectric Thin Films
journal, August 2007