Parameter transferability, self-doping, and metallicity in LaNiO3/LaMnO3 superlattices

Lopez-Bezanilla, Alejandro; Arsenault, Louis-François; Bhattacharya, Anand; Littlewood, Peter B.; Millis, Andrew J.

doi:10.1103/PhysRevB.99.035133

Title: Parameter transferability, self-doping, and metallicity in ${LaNiO}_{3} / {LaMnO}_{3}$ superlattices

Journal Article · Thu Jan 17 00:00:00 EST 2019 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.99.035133· OSTI ID:1511611

Lopez-Bezanilla, Alejandro ^[1]; Arsenault, Louis-François ^[2]; Bhattacharya, Anand ^[3]; Littlewood, Peter B. ^[4]; Millis, Andrew J. ^[2]

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.

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.

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Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: 89233218CNA000001; AC02-06CH11357

OSTI ID:: 1511611

Alternate ID(s):: OSTI ID: 1491221; OSTI ID: 1493718

Report Number(s):: LA-UR-18-28837; PRBMDO

Journal Information:: Physical Review B, Vol. 99, Issue 3; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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References (38)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Charge Disproportionation without Charge Transfer in the Rare-Earth-Element Nickelates as a Possible Mechanism for the Metal-Insulator Transition Johnston, Steve; Mukherjee, Anamitra; Elfimov, Ilya Physical Review Letters, Vol. 112, Issue 10 https://doi.org/10.1103/PhysRevLett.112.106404	journal	March 2014
Charge transfer, confinement, and ferromagnetism in LaMnO $_{3}$ /LaNiO $_{3}$ (001) superlattices Lee, Alex Taekyung; Han, Myung Joon Physical Review B, Vol. 88, Issue 3 https://doi.org/10.1103/PhysRevB.88.035126	journal	July 2013
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 Franchini, C.; Kováčik, R.; Marsman, M. Journal of Physics: Condensed Matter, Vol. 24, Issue 23 https://doi.org/10.1088/0953-8984/24/23/235602	journal	May 2012
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Quantum confinement in perovskite oxide heterostructures: Tight binding instead of a nearly free electron picture Zhong, Zhicheng; Zhang, Qinfang; Held, Karsten Physical Review B, Vol. 88, Issue 12 https://doi.org/10.1103/PhysRevB.88.125401	journal	September 2013
Band gaps and electronic structure of transition-metal compounds Zaanen, J.; Sawatzky, G. A.; Allen, J. W. Physical Review Letters, Vol. 55, Issue 4 https://doi.org/10.1103/PhysRevLett.55.418	journal	July 1985
Engineering Correlation Effects via Artificially Designed Oxide Superlattices Chen, Hanghui; Millis, Andrew J.; Marianetti, Chris A. Physical Review Letters, Vol. 111, Issue 11 https://doi.org/10.1103/PhysRevLett.111.116403	journal	September 2013
Interfacial properties of ${LaMnO}_{3} / {LaNiO}_{3}$ superlattices grown along (001) and (111) orientations Piamonteze, C.; Gibert, M.; Heidler, J. Physical Review B, Vol. 92, Issue 1 https://doi.org/10.1103/PhysRevB.92.014426	journal	July 2015
Band Alignment and Charge Transfer in Complex Oxide Interfaces Zhong, Zhicheng; Hansmann, Philipp Physical Review X, Vol. 7, Issue 1 https://doi.org/10.1103/PhysRevX.7.011023	journal	March 2017
Physics of Ultrathin Films and Heterostructures of Rare-Earth Nickelates Middey, S.; Chakhalian, J.; Mahadevan, P. Annual Review of Materials Research, Vol. 46, Issue 1 https://doi.org/10.1146/annurev-matsci-070115-032057	journal	July 2016
Spin and charge ordering in self-doped Mott insulators Mizokawa, T.; Khomskii, D. I.; Sawatzky, G. A. Physical Review B, Vol. 61, Issue 17 https://doi.org/10.1103/PhysRevB.61.11263	journal	May 2000
Site-Selective Mott Transition in Rare-Earth-Element Nickelates Park, Hyowon; Millis, Andrew J.; Marianetti, Chris A. Physical Review Letters, Vol. 109, Issue 15 https://doi.org/10.1103/PhysRevLett.109.156402	journal	October 2012
Metal-insulator transitions Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263 https://doi.org/10.1103/RevModPhys.70.1039	journal	October 1998
Oscillatory Noncollinear Magnetism Induced by Interfacial Charge Transfer in Superlattices Composed of Metallic Oxides Hoffman, Jason D.; Kirby, Brian J.; Kwon, Jihwan Physical Review X, Vol. 6, Issue 4 https://doi.org/10.1103/PhysRevX.6.041038	journal	November 2016
wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su Computer Physics Communications, Vol. 178, Issue 9 https://doi.org/10.1016/j.cpc.2007.11.016	journal	May 2008
Ab initio molecular dynamics for open-shell transition metals Kresse, G.; Hafner, J. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.13115	journal	November 1993
Layered Magnetic Manganites Kimura, T.; Tokura, Y. Annual Review of Materials Science, Vol. 30, Issue 1 https://doi.org/10.1146/annurev.matsci.30.1.451	journal	August 2000
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Maximally localized generalized Wannier functions for composite energy bands Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 56, Issue 20 https://doi.org/10.1103/PhysRevB.56.12847	journal	November 1997
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Elemental and lattice-parameter mapping of binary oxide superlattices of (LaNiO ₃ ) ₄ /(LaMnO ₃ ) ₂ at atomic resolution Kwon, Ji-Hwan; Lu, Ping; Hoffman, Jason Semiconductor Science and Technology, Vol. 32, Issue 1 https://doi.org/10.1088/1361-6641/32/1/014002	journal	December 2016
Charge transfer and interfacial magnetism in (LaNiO $_{3}$ ) $_{n}$ /(LaMnO $_{3}$ ) $_{2}$ superlattices Hoffman, J.; Tung, I. C.; Nelson-Cheeseman, B. B. Physical Review B, Vol. 88, Issue 14 https://doi.org/10.1103/PhysRevB.88.144411	journal	October 2013
The crystallographic and magnetic structures of La1−xBaxMn1−xMexO3 (Me = Mn or Ti) Elemans, Jacqueline B. A. A.; Van Laar, B.; Van Der Veen, K. R. Journal of Solid State Chemistry, Vol. 3, Issue 2 https://doi.org/10.1016/0022-4596(71)90034-X	journal	May 1971
Exchange bias in LaNiO3–LaMnO3 superlattices Gibert, Marta; Zubko, Pavlo; Scherwitzl, Raoul Nature Materials, Vol. 11, Issue 3 https://doi.org/10.1038/nmat3224	journal	January 2012
Covalency and the metal-insulator transition in titanate and vanadate perovskites Dang, Hung T.; Millis, Andrew J.; Marianetti, Chris A. Physical Review B, Vol. 89, Issue 16 https://doi.org/10.1103/PhysRevB.89.161113	journal	April 2014
Colloquium : Emergent properties in plane view: Strong correlations at oxide interfaces Chakhalian, Jak; Freeland, John W.; Millis, Andrew J. Reviews of Modern Physics, Vol. 86, Issue 4 https://doi.org/10.1103/RevModPhys.86.1189	journal	October 2014
Dynamical Mean-Field Theory of Nickelate Superlattices Han, M. J.; Wang, Xin; Marianetti, C. A. Physical Review Letters, Vol. 107, Issue 20 https://doi.org/10.1103/PhysRevLett.107.206804	journal	November 2011
Antisite defects at oxide interfaces Chen, Hanghui; Millis, Andrew Physical Review B, Vol. 93, Issue 10 https://doi.org/10.1103/PhysRevB.93.104111	journal	March 2016
Strain controlled orbital state and magnetization in insulating LaMnO _3+δ films Zhang, A. M.; Cheng, S. L.; Lin, J. G. Journal of Applied Physics, Vol. 117, Issue 17 https://doi.org/10.1063/1.4919226	journal	May 2015
Metallic Quantum Well States in Artificial Structures of Strongly Correlated Oxide Yoshimatsu, K.; Horiba, K.; Kumigashira, H. Science, Vol. 333, Issue 6040 https://doi.org/10.1126/science.1205771	journal	July 2011
Critical features of colossal magnetoresistive manganites Tokura, Y. Reports on Progress in Physics, Vol. 69, Issue 3 https://doi.org/10.1088/0034-4885/69/3/R06	journal	February 2006
Magnetic Interactions at the Nanoscale in Trilayer Titanates Cao, Yanwei; Yang, Zhenzhong; Kareev, M. Physical Review Letters, Vol. 116, Issue 7 https://doi.org/10.1103/PhysRevLett.116.076802	journal	February 2016
Double Exchange Alone Does Not Explain the Resistivity of ${La}_{1}_{- x} {Sr}_{x} {MnO}_{3}$ Millis, A. J.; Littlewood, P. B.; Shraiman, B. I. Physical Review Letters, Vol. 74, Issue 25 https://doi.org/10.1103/PhysRevLett.74.5144	journal	June 1995
Quantifying electronic correlation strength in a complex oxide: A combined DMFT and ARPES study of ${LaNiO}_{3}$ Nowadnick, E. A.; Ruf, J. P.; Park, H. Physical Review B, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevB.92.245109	journal	December 2015
Dimensional-Crossover-Driven Metal-Insulator Transition in ${SrVO}_{3}$ Ultrathin Films Yoshimatsu, K.; Okabe, T.; Kumigashira, H. Physical Review Letters, Vol. 104, Issue 14 https://doi.org/10.1103/PhysRevLett.104.147601	journal	April 2010
Crystal Distortion in Magnetic Compounds Kanamori, Junjiro Journal of Applied Physics, Vol. 31, Issue 5 https://doi.org/10.1063/1.1984590	journal	May 1960

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