Property control from polyhedral connectivity in 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}
}
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.100.064101
DOI: 10.1103/PhysRevB.100.064101
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 1 work
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Investigations of the electronic structure of d0 transition metal oxides belonging to the perovskite family
journal, October 2003
- Eng, Hank W.; Barnes, Paris W.; Auer, Benjamin M.
- Journal of Solid State Chemistry, Vol. 175, Issue 1
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
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976
- Shannon, R. D.
- Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767
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
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
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
Quantum confinement in oxide quantum wells
journal, December 2013
- Stemmer, Susanne; Millis, Andrew J.
- MRS Bulletin, Vol. 38, Issue 12
Thermodynamic assessment of the BaO - TiO2 quasibinary system
journal, September 2000
- Lu, Xiaogang; Jin, Zhanpeng
- Calphad, Vol. 24, Issue 3
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
First-principles investigations of elastic properties and energetics of antiferroelectric and ferroelectric phases of
journal, March 2008
- Kagimura, R.; Singh, D. J.
- Physical Review B, Vol. 77, Issue 10
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
Crystal and Magnetic Structures of 2H BaMnO 3
journal, March 2000
- Cussen, E. J.; Battle, P. D.
- Chemistry of Materials, Vol. 12, Issue 3
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
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
Nature of the octahedral tilting phase transitions in perovskites: A case study of
journal, January 2018
- Klarbring, Johan; Simak, Sergei I.
- Physical Review B, Vol. 97, Issue 2
The Elastic Behaviour of a Crystalline Aggregate
journal, May 1952
- Hill, R.
- Proceedings of the Physical Society. Section A, Vol. 65, Issue 5
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
Structural distortion and suppression of superconductivity in stoichiometric epitaxial thin films
journal, February 2006
- Inumaru, Kei; Baba, Kazuya; Yamanaka, Shoji
- Physical Review B, Vol. 73, Issue 5
Structure and magnetism of 4H-BaMnO3−x () and 4H-Ba0.5Sr0.5MnO3−x ()
journal, January 2006
- Adkin, Josephine J.; Hayward, Michael A.
- Journal of Solid State Chemistry, Vol. 179, Issue 1
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
Elastic properties, Debye temperature, density of states and electron–phonon coupling of ZrB12 under pressure
journal, February 2012
- Escamilla, R.; Romero, M.; Morales, F.
- Solid State Communications, Vol. 152, Issue 4
Band-gap engineering of functional perovskites through quantum confinement and tunneling
journal, April 2015
- Castelli, Ivano E.; Pandey, Mohnish; Thygesen, Kristian S.
- Physical Review B, Vol. 91, Issue 16
Pressure effects on charge-ordering transitions in Perovskite manganites
journal, March 1997
- Moritomo, Y.; Kuwahara, H.; Tomioka, Y.
- Physical Review B, Vol. 55, Issue 12
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
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
Phase stability of the 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
Phase relations in the Barium Titanate-Titanium Oxide System
journal, August 1991
- Kirby, Kevin W.; Wechsler, Barry A.
- Journal of the American Ceramic Society, Vol. 74, Issue 8
A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
journal, October 2011
- Suntivich, J.; May, K. J.; Gasteiger, H. A.
- Science, Vol. 334, Issue 6061
Necessary and sufficient elastic stability conditions in various crystal systems
journal, December 2014
- Mouhat, Félix; Coudert, François-Xavier
- Physical Review B, Vol. 90, Issue 22
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
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
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
Toward an artificial Mott insulator: Correlations in confined high-density electron liquids in SrTiO
journal, November 2012
- Moetakef, Pouya; Jackson, Clayton A.; Hwang, Jinwoo
- Physical Review B, Vol. 86, Issue 20
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
Generalized-gradient-functional treatment of strain in density-functional perturbation theory
journal, July 2005
- Hamann, D. R.; Rabe, Karin M.; Vanderbilt, David
- Physical Review B, Vol. 72, Issue 3
Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress
journal, February 2002
- Le Page, Yvon; Saxe, Paul
- Physical Review B, Vol. 65, Issue 10
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
Evolution of electronic and magnetic properties in four polytypes of BaRuO 3 : a first-principles study
journal, November 2013
- Kanungo, Sudipta; Datta, Rina; Panda, Swarup K.
- Journal of Physics: Condensed Matter, Vol. 25, Issue 50
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Refinement of hexagonal BaTiO3
journal, February 1994
- Akimoto, J.; Gotoh, Y.; Oosawa, Y.
- Acta Crystallographica Section C Crystal Structure Communications, Vol. 50, Issue 2
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
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
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
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
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
Die Gesetze der Krystallochemie
journal, May 1926
- Goldschmidt, V. M.
- Die Naturwissenschaften, Vol. 14, Issue 21
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
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
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
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008
- Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
- Physical Review Letters, Vol. 100, Issue 13
Novel Charge Ordering in the Trimer Iridium Oxide BaIrO3
journal, March 2016
- Terasaki, Ichiro; Ito, Shun; Igarashi, Taichi
- Crystals, Vol. 6, Issue 3
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
Optical properties, lattice dynamics, and structural phase transition in hexagonal single crystals
journal, October 2015
- Stanislavchuk, T. N.; Litvinchuk, A. P.; Hu, Rongwei
- Physical Review B, Vol. 92, Issue 13
Growth and characterization of charge carrier spatially confined SrMnO3/La0.7Sr0.3MnO3/SrMnO3 trilayers
journal, February 2017
- Galdi, A.; Sacco, C.; Orgiani, P.
- Journal of Crystal Growth, Vol. 459
Electrical and magnetic properties of the two crystallographic forms of
journal, February 1999
- Rijssenbeek, J. T.; Jin, R.; Zadorozhny, Yu.
- Physical Review B, Vol. 59, Issue 7
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
Polarization Fluctuations and the Optical-Absorption Edge in BaTi
journal, October 1970
- Wemple, S. H.
- Physical Review B, Vol. 2, Issue 7
Lattice Effects on the Magnetoresistance in Doped LaMn
journal, July 1995
- Hwang, H. Y.; Cheong, S-W.; Radaelli, P. G.
- Physical Review Letters, Vol. 75, Issue 5
Corner- versus face-sharing octahedra in perovskites ( , Sr, and Ba)
journal, May 2007
- Søndenå, Rune; Stølen, Svein; Ravindran, P.
- Physical Review B, Vol. 75, Issue 18
Cation disorder and size effects in magnetoresistive manganese oxide perovskites
journal, December 1996
- Rodriguez-Martinez, Lide M.; Attfield, J. Paul
- Physical Review B, Vol. 54, Issue 22
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
Electronic structure and magnetic properties of cubic and hexagonal
journal, October 2006
- Søndenå, Rune; Ravindran, P.; Stølen, Svein
- Physical Review B, Vol. 74, Issue 14
Strain Tuning of Ferroelectric Thin Films
journal, August 2007
- Schlom, Darrell G.; Chen, Long-Qing; Eom, Chang-Beom
- Annual Review of Materials Research, Vol. 37, Issue 1