Influence of quantum confinement and strain on orbital polarization of four-layer LaNiO3 superlattices: A DFT+DMFT study

Park, Hyowon; Millis, Andrew J.; Marianetti, Chris A.

doi:10.1103/PhysRevB.93.235109

Title: Influence of quantum confinement and strain on orbital polarization of four-layer ${LaNiO}_{3}$ superlattices: A DFT+DMFT study

Journal Article · Tue Jun 07 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.235109· OSTI ID:1352657

Park, Hyowon ^[1]; Millis, Andrew J. ^[2]; Marianetti, Chris A. ^[3]

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

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 E_g 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.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

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

Grant/Contract Number:: AC02-06CH11357; FG02-04ER46169

OSTI ID:: 1352657

Alternate ID(s):: OSTI ID: 1256114

Journal Information:: Physical Review B, Vol. 93, Issue 23; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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Inducing $n$ - and $p$ -Type Thermoelectricity in Oxide Superlattices by Strain Tuning of Orbital-Selective Transport Resonances Geisler, Benjamin; Pentcheva, Rossitza Physical Review Applied, Vol. 11, Issue 4 https://doi.org/10.1103/physrevapplied.11.044047	journal	April 2019
Confinement- and strain-induced enhancement of thermoelectric properties in ${LaNiO}_{3} / {LaAlO}_{3} (001)$ superlattices Geisler, Benjamin; Pentcheva, Rossitza Physical Review Materials, Vol. 2, Issue 5 https://doi.org/10.1103/physrevmaterials.2.055403	journal	May 2018
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Title: Influence of quantum confinement and strain on orbital polarization of four-layer ${LaNiO}_{3}$ superlattices: A DFT+DMFT study