Parameter transferability, self-doping, and metallicity in superlattices
Abstract
Motivated by recent experiments, we use the +U extension of the generalized gradient approximation to density functional theory to study superlattices composed of alternating layers of LaNiO3 and LaMnO3. For comparison we also study a rocksalt [(111) double perovskite] structure and bulk LaNiO3 and LaMnO3. A Wannier function analysis indicates that band parameters are transferable from bulk to superlattice situations with the exception of the transition-metal d-level energy, which has a contribution from the change in d-shell occupancy. The charge transfer from Mn to Ni is found to be moderate in the superlattice, indicating metallic behavior, in contrast to the insulating behavior found in recent experiments, while the rocksalt structure is found to be insulating with a large Mn-Ni charge transfer. We suggest a high density of cation antisite defects may account for the insulating behavior experimentally observed in short-period superlattices.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
- Columbia Univ., New York, NY (United States). Dept. of Physics
- Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
- Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division; Univ. of Chicago, IL (United States). James Franck Inst.
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1511611
- Alternate Identifier(s):
- OSTI ID: 1491221; OSTI ID: 1493718
- Report Number(s):
- LA-UR-18-28837
Journal ID: ISSN 2469-9950; PRBMDO
- Grant/Contract Number:
- 89233218CNA000001; AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 99; Journal Issue: 3; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Lopez-Bezanilla, Alejandro, Arsenault, Louis-François, Bhattacharya, Anand, Littlewood, Peter B., and Millis, Andrew J. Parameter transferability, self-doping, and metallicity in LaNiO3/LaMnO3 superlattices. United States: N. p., 2019.
Web. doi:10.1103/PhysRevB.99.035133.
Lopez-Bezanilla, Alejandro, Arsenault, Louis-François, Bhattacharya, Anand, Littlewood, Peter B., & Millis, Andrew J. Parameter transferability, self-doping, and metallicity in LaNiO3/LaMnO3 superlattices. United States. https://doi.org/10.1103/PhysRevB.99.035133
Lopez-Bezanilla, Alejandro, Arsenault, Louis-François, Bhattacharya, Anand, Littlewood, Peter B., and Millis, Andrew J. Thu .
"Parameter transferability, self-doping, and metallicity in LaNiO3/LaMnO3 superlattices". United States. https://doi.org/10.1103/PhysRevB.99.035133. https://www.osti.gov/servlets/purl/1511611.
@article{osti_1511611,
title = {Parameter transferability, self-doping, and metallicity in LaNiO3/LaMnO3 superlattices},
author = {Lopez-Bezanilla, Alejandro and Arsenault, Louis-François and Bhattacharya, Anand and Littlewood, Peter B. and Millis, Andrew J.},
abstractNote = {Motivated by recent experiments, we use the +U extension of the generalized gradient approximation to density functional theory to study superlattices composed of alternating layers of LaNiO3 and LaMnO3. For comparison we also study a rocksalt [(111) double perovskite] structure and bulk LaNiO3 and LaMnO3. A Wannier function analysis indicates that band parameters are transferable from bulk to superlattice situations with the exception of the transition-metal d-level energy, which has a contribution from the change in d-shell occupancy. The charge transfer from Mn to Ni is found to be moderate in the superlattice, indicating metallic behavior, in contrast to the insulating behavior found in recent experiments, while the rocksalt structure is found to be insulating with a large Mn-Ni charge transfer. We suggest a high density of cation antisite defects may account for the insulating behavior experimentally observed in short-period superlattices.},
doi = {10.1103/PhysRevB.99.035133},
journal = {Physical Review B},
number = 3,
volume = 99,
place = {United States},
year = {Thu Jan 17 00:00:00 EST 2019},
month = {Thu Jan 17 00:00:00 EST 2019}
}
Web of Science
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Charge Disproportionation without Charge Transfer in the Rare-Earth-Element Nickelates as a Possible Mechanism for the Metal-Insulator Transition
journal, March 2014
- Johnston, Steve; Mukherjee, Anamitra; Elfimov, Ilya
- Physical Review Letters, Vol. 112, Issue 10
Charge transfer, confinement, and ferromagnetism in LaMnO /LaNiO (001) superlattices
journal, July 2013
- Lee, Alex Taekyung; Han, Myung Joon
- Physical Review B, Vol. 88, Issue 3
Maximally localized Wannier functions in LaMnO 3 within PBE + U , hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for e g perovskites
journal, May 2012
- Franchini, C.; Kováčik, R.; Marsman, M.
- Journal of Physics: Condensed Matter, Vol. 24, Issue 23
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Quantum confinement in perovskite oxide heterostructures: Tight binding instead of a nearly free electron picture
journal, September 2013
- Zhong, Zhicheng; Zhang, Qinfang; Held, Karsten
- Physical Review B, Vol. 88, Issue 12
Band gaps and electronic structure of transition-metal compounds
journal, July 1985
- Zaanen, J.; Sawatzky, G. A.; Allen, J. W.
- Physical Review Letters, Vol. 55, Issue 4
Engineering Correlation Effects via Artificially Designed Oxide Superlattices
journal, September 2013
- Chen, Hanghui; Millis, Andrew J.; Marianetti, Chris A.
- Physical Review Letters, Vol. 111, Issue 11
Interfacial properties of superlattices grown along (001) and (111) orientations
journal, July 2015
- Piamonteze, C.; Gibert, M.; Heidler, J.
- Physical Review B, Vol. 92, Issue 1
Band Alignment and Charge Transfer in Complex Oxide Interfaces
journal, March 2017
- Zhong, Zhicheng; Hansmann, Philipp
- Physical Review X, Vol. 7, Issue 1
Physics of Ultrathin Films and Heterostructures of Rare-Earth Nickelates
journal, July 2016
- Middey, S.; Chakhalian, J.; Mahadevan, P.
- Annual Review of Materials Research, Vol. 46, Issue 1
Spin and charge ordering in self-doped Mott insulators
journal, May 2000
- Mizokawa, T.; Khomskii, D. I.; Sawatzky, G. A.
- Physical Review B, Vol. 61, Issue 17
Site-Selective Mott Transition in Rare-Earth-Element Nickelates
journal, October 2012
- Park, Hyowon; Millis, Andrew J.; Marianetti, Chris A.
- Physical Review Letters, Vol. 109, Issue 15
Metal-insulator transitions
journal, October 1998
- Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori
- Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263
Oscillatory Noncollinear Magnetism Induced by Interfacial Charge Transfer in Superlattices Composed of Metallic Oxides
journal, November 2016
- Hoffman, Jason D.; Kirby, Brian J.; Kwon, Jihwan
- Physical Review X, Vol. 6, Issue 4
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
Ab initio molecular dynamics for open-shell transition metals
journal, November 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 48, Issue 17
Layered Magnetic Manganites
journal, August 2000
- Kimura, T.; Tokura, Y.
- Annual Review of Materials Science, Vol. 30, Issue 1
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
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
Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997
- Marzari, Nicola; Vanderbilt, David
- Physical Review B, Vol. 56, Issue 20
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
Elemental and lattice-parameter mapping of binary oxide superlattices of (LaNiO 3 ) 4 /(LaMnO 3 ) 2 at atomic resolution
journal, December 2016
- Kwon, Ji-Hwan; Lu, Ping; Hoffman, Jason
- Semiconductor Science and Technology, Vol. 32, Issue 1
Charge transfer and interfacial magnetism in (LaNiO ) /(LaMnO ) superlattices
journal, October 2013
- Hoffman, J.; Tung, I. C.; Nelson-Cheeseman, B. B.
- Physical Review B, Vol. 88, Issue 14
The crystallographic and magnetic structures of La1−xBaxMn1−xMexO3 (Me = Mn or Ti)
journal, May 1971
- Elemans, Jacqueline B. A. A.; Van Laar, B.; Van Der Veen, K. R.
- Journal of Solid State Chemistry, Vol. 3, Issue 2
Exchange bias in LaNiO3–LaMnO3 superlattices
journal, January 2012
- Gibert, Marta; Zubko, Pavlo; Scherwitzl, Raoul
- Nature Materials, Vol. 11, Issue 3
Covalency and the metal-insulator transition in titanate and vanadate perovskites
journal, April 2014
- Dang, Hung T.; Millis, Andrew J.; Marianetti, Chris A.
- Physical Review B, Vol. 89, Issue 16
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
Dynamical Mean-Field Theory of Nickelate Superlattices
journal, November 2011
- Han, M. J.; Wang, Xin; Marianetti, C. A.
- Physical Review Letters, Vol. 107, Issue 20
Antisite defects at oxide interfaces
journal, March 2016
- Chen, Hanghui; Millis, Andrew
- Physical Review B, Vol. 93, Issue 10
Strain controlled orbital state and magnetization in insulating LaMnO 3+δ films
journal, May 2015
- Zhang, A. M.; Cheng, S. L.; Lin, J. G.
- Journal of Applied Physics, Vol. 117, Issue 17
Metallic Quantum Well States in Artificial Structures of Strongly Correlated Oxide
journal, July 2011
- Yoshimatsu, K.; Horiba, K.; Kumigashira, H.
- Science, Vol. 333, Issue 6040
Critical features of colossal magnetoresistive manganites
journal, February 2006
- Tokura, Y.
- Reports on Progress in Physics, Vol. 69, Issue 3
Magnetic Interactions at the Nanoscale in Trilayer Titanates
journal, February 2016
- Cao, Yanwei; Yang, Zhenzhong; Kareev, M.
- Physical Review Letters, Vol. 116, Issue 7
Double Exchange Alone Does Not Explain the Resistivity of
journal, June 1995
- Millis, A. J.; Littlewood, P. B.; Shraiman, B. I.
- Physical Review Letters, Vol. 74, Issue 25
Quantifying electronic correlation strength in a complex oxide: A combined DMFT and ARPES study of
journal, December 2015
- Nowadnick, E. A.; Ruf, J. P.; Park, H.
- Physical Review B, Vol. 92, Issue 24
Dimensional-Crossover-Driven Metal-Insulator Transition in Ultrathin Films
journal, April 2010
- Yoshimatsu, K.; Okabe, T.; Kumigashira, H.
- Physical Review Letters, Vol. 104, Issue 14
Crystal Distortion in Magnetic Compounds
journal, May 1960
- Kanamori, Junjiro
- Journal of Applied Physics, Vol. 31, Issue 5