Influence of quantum confinement and strain on orbital polarization of four-layer superlattices: A DFT+DMFT study
Abstract
Atomically precise superlattices involving transition metal oxides provide a unique opportunity to engineer correlated electron physics using strain (modulated by choice of substate) and quantum confinement (controlled by layer thickness). We use the combination of density functional theory and dynamical mean field theory (DFT+DMFT) to study Ni Eg d-orbital polarization in strained LaNiO3/LaAlO3 superlattices consisting of four layers of nominally metallic NiO2 and four layers of insulating AlO2 separated by LaO layers. The layer-resolved orbital polarization is calculated as a function of strain and analyzed in terms of structural, quantum confinement, and correlation effects. We determined that the effect of strain is from the dependence of the results on the Ni-O bondlength ratio and the octahedral rotation angles; quantum confinement is studied by comparison to bulk calculations with similar degrees of strain; correlation effects are inferred by varying interaction parameters within our DFT+DMFT calculations. The calculated dependence of orbital polarization on strain in superlattices is qualitatively consistent with recent X-ray absorption spectroscopy and resonant reflectometry data. But, interesting differences of detail are found between theory and experiment. Under tensile strain, the two inequivalent Ni ions display orbital polarization similar to that calculated for strained bulk LaNiO3 and observed in experiment.more »
- Authors:
-
- Univ. of Illinois, Chicago, IL (United States). Dept. of Physics; Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
- Columbia Univ., New York, NY (United States). Dept. of Physics
- Columbia Univ., New York, NY (United States). Dept. of Applied Physics and Applied Mathematics
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1352657
- Alternate Identifier(s):
- OSTI ID: 1256114
- Grant/Contract Number:
- AC02-06CH11357; FG02-04ER46169
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 93; Journal Issue: 23; 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
Park, Hyowon, Millis, Andrew J., and Marianetti, Chris A. Influence of quantum confinement and strain on orbital polarization of four-layer LaNiO3 superlattices: A DFT+DMFT study. United States: N. p., 2016.
Web. doi:10.1103/PhysRevB.93.235109.
Park, Hyowon, Millis, Andrew J., & Marianetti, Chris A. Influence of quantum confinement and strain on orbital polarization of four-layer LaNiO3 superlattices: A DFT+DMFT study. United States. https://doi.org/10.1103/PhysRevB.93.235109
Park, Hyowon, Millis, Andrew J., and Marianetti, Chris A. Tue .
"Influence of quantum confinement and strain on orbital polarization of four-layer LaNiO3 superlattices: A DFT+DMFT study". United States. https://doi.org/10.1103/PhysRevB.93.235109. https://www.osti.gov/servlets/purl/1352657.
@article{osti_1352657,
title = {Influence of quantum confinement and strain on orbital polarization of four-layer LaNiO3 superlattices: A DFT+DMFT study},
author = {Park, Hyowon and Millis, Andrew J. and Marianetti, Chris A.},
abstractNote = {Atomically precise superlattices involving transition metal oxides provide a unique opportunity to engineer correlated electron physics using strain (modulated by choice of substate) and quantum confinement (controlled by layer thickness). We use the combination of density functional theory and dynamical mean field theory (DFT+DMFT) to study Ni Eg d-orbital polarization in strained LaNiO3/LaAlO3 superlattices consisting of four layers of nominally metallic NiO2 and four layers of insulating AlO2 separated by LaO layers. The layer-resolved orbital polarization is calculated as a function of strain and analyzed in terms of structural, quantum confinement, and correlation effects. We determined that the effect of strain is from the dependence of the results on the Ni-O bondlength ratio and the octahedral rotation angles; quantum confinement is studied by comparison to bulk calculations with similar degrees of strain; correlation effects are inferred by varying interaction parameters within our DFT+DMFT calculations. The calculated dependence of orbital polarization on strain in superlattices is qualitatively consistent with recent X-ray absorption spectroscopy and resonant reflectometry data. But, interesting differences of detail are found between theory and experiment. Under tensile strain, the two inequivalent Ni ions display orbital polarization similar to that calculated for strained bulk LaNiO3 and observed in experiment. Compressive strain produces a larger dependence of orbital polarization on Ni position and even the inner Ni layer exhibits orbital polarization different from that calculated for strained bulk LaNiO3.},
doi = {10.1103/PhysRevB.93.235109},
journal = {Physical Review B},
number = 23,
volume = 93,
place = {United States},
year = {Tue Jun 07 00:00:00 EDT 2016},
month = {Tue Jun 07 00:00:00 EDT 2016}
}
Web of Science
Works referenced in this record:
Metal-insulator transitions
journal, October 1998
- Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori
- Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263
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
Interface Physics in Complex Oxide Heterostructures
journal, March 2011
- Zubko, Pavlo; Gariglio, Stefano; Gabay, Marc
- Annual Review of Condensed Matter Physics, Vol. 2, Issue 1
Orbital Order and Possible Superconductivity in Superlattices
journal, January 2008
- Chaloupka, Jiří; Khaliullin, Giniyat
- Physical Review Letters, Vol. 100, Issue 1
Turning a Nickelate Fermi Surface into a Cupratelike One through Heterostructuring
journal, June 2009
- Hansmann, P.; Yang, Xiaoping; Toschi, A.
- Physical Review Letters, Vol. 103, Issue 1
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
Strain and composition dependence of orbital polarization in nickel oxide superlattices
journal, September 2013
- Wu, M.; Benckiser, E.; Haverkort, M. W.
- Physical Review B, Vol. 88, Issue 12
Asymmetric Orbital-Lattice Interactions in Ultrathin Correlated Oxide Films
journal, September 2011
- Chakhalian, J.; Rondinelli, J. M.; Liu, Jian
- Physical Review Letters, Vol. 107, Issue 11
Orbital control in strained ultra-thin LaNiO 3 /LaAlO 3 superlattices
journal, November 2011
- Freeland, J. W.; Liu, Jian; Kareev, M.
- EPL (Europhysics Letters), Vol. 96, Issue 5
Electronic structure of nickelates: From two-dimensional heterostructures to three-dimensional bulk materials
journal, December 2010
- Hansmann, P.; Toschi, A.; Yang, Xiaoping
- Physical Review B, Vol. 82, Issue 23
Effective crystal field and Fermi surface topology: A comparison of - and -orbital models
journal, November 2013
- Parragh, N.; Sangiovanni, G.; Hansmann, P.
- Physical Review B, Vol. 88, Issue 19
Chemical control of orbital polarization in artificially structured transition-metal oxides: from first principles
journal, October 2010
- Han, M. J.; Marianetti, C. A.; Millis, A. J.
- Physical Review B, Vol. 82, Issue 13
Orbital polarization in strained : Structural distortions and correlation effects
journal, July 2014
- Peil, Oleg E.; Ferrero, Michel; Georges, Antoine
- Physical Review B, Vol. 90, Issue 4
Modifying the Electronic Orbitals of Nickelate Heterostructures via Structural Distortions
journal, May 2013
- Chen, Hanghui; Kumah, Divine P.; Disa, Ankit S.
- Physical Review Letters, Vol. 110, Issue 18
Orbital Engineering in Symmetry-Breaking Polar Heterostructures
journal, January 2015
- Disa, Ankit S.; Kumah, Divine P.; Malashevich, Andrei
- Physical Review Letters, Vol. 114, Issue 2
Computing total energies in complex materials using charge self-consistent DFT + DMFT
journal, December 2014
- Park, Hyowon; Millis, Andrew J.; Marianetti, Chris A.
- Physical Review B, Vol. 90, Issue 23
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
Strain control of electronic phase in rare-earth nickelates
journal, May 2015
- He, Zhuoran; Millis, Andrew J.
- Physical Review B, Vol. 91, Issue 19
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011
- Momma, Koichi; Izumi, Fujio
- Journal of Applied Crystallography, Vol. 44, Issue 6
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
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
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
Total energy calculations using DFT+DMFT: Computing the pressure phase diagram of the rare earth nickelates
journal, June 2014
- Park, Hyowon; Millis, Andrew J.; Marianetti, Chris A.
- Physical Review B, Vol. 89, Issue 24
The classification of tilted octahedra in perovskites
journal, November 1972
- Glazer, A. M.
- Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 28, Issue 11
Simple ways of determining perovskite structures
journal, November 1975
- Glazer, A. M.
- Acta Crystallographica Section A, Vol. 31, Issue 6
Neutron-diffraction study of R ( R =La,Pr,Nd,Sm): Electronically induced structural changes across the metal-insulator transition
journal, August 1992
- García-Muñoz, J. L.; Rodríguez-Carvajal, J.; Lacorre, P.
- Physical Review B, Vol. 46, Issue 8
High-temperature structural evolution of perovskites: Charge disproportionation and electronic localization
journal, July 2001
- Alonso, J. A.; Martínez-Lope, M. J.; Casais, M. T.
- Physical Review B, Vol. 64, Issue 9
Dimensionality Control of Electronic Phase Transitions in Nickel-Oxide Superlattices
journal, May 2011
- Boris, A. V.; Matiks, Y.; Benckiser, E.
- Science, Vol. 332, Issue 6032
Orbital Control of Noncollinear Magnetic Order in Nickel Oxide Heterostructures
journal, September 2013
- Frano, A.; Schierle, E.; Haverkort, M. W.
- Physical Review Letters, Vol. 111, Issue 10
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
Hybridization expansion impurity solver: General formulation and application to Kondo lattice and two-orbital models
journal, October 2006
- Werner, Philipp; Millis, Andrew J.
- Physical Review B, Vol. 74, Issue 15
Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base
journal, April 2007
- Haule, Kristjan
- Physical Review B, Vol. 75, Issue 15
Lattice distortions and octahedral rotations in epitaxially strained LaNiO 3 /LaAlO 3 superlattices
journal, June 2014
- Kinyanjui, M. K.; Lu, Y.; Gauquelin, N.
- Applied Physics Letters, Vol. 104, Issue 22
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
Works referencing / citing this record:
Nature of the metal-insulator transition in few-unit-cell-thick LaNiO3 films
journal, June 2018
- Golalikhani, M.; Lei, Q.; Chandrasena, R. U.
- Nature Communications, Vol. 9, Issue 1
Organismic materials for beyond von Neumann machines
journal, March 2020
- Zhang, Hai-Tian; Panda, Priyadarshini; Lin, Jerome
- Applied Physics Reviews, Vol. 7, Issue 1
Disentangling lattice and electronic contributions to the metal–insulator transition from bulk vs. layer confined RNiO 3
journal, July 2019
- Georgescu, Alexandru B.; Peil, Oleg E.; Disa, Ankit S.
- Proceedings of the National Academy of Sciences, Vol. 116, Issue 29
Inducing - and -Type Thermoelectricity in Oxide Superlattices by Strain Tuning of Orbital-Selective Transport Resonances
journal, April 2019
- Geisler, Benjamin; Pentcheva, Rossitza
- Physical Review Applied, Vol. 11, Issue 4
Confinement- and strain-induced enhancement of thermoelectric properties in superlattices
journal, May 2018
- Geisler, Benjamin; Pentcheva, Rossitza
- Physical Review Materials, Vol. 2, Issue 5
Nature of the metal-insulator transition in few-unit-cell-thick LaNiO3 films
text, January 2018
- Golalikhani, M.; Lei, Q.; Chandrasena, R. U.
- arXiv
Inducing $n$- and $p$-type thermoelectricity in oxide superlattices by strain tuning of orbital-selective transport resonances
text, January 2018
- Geisler, Benjamin; Pentcheva, Rossitza
- arXiv