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  Disentangling lattice and electronic contributions to the metal–insulator transition from bulk vs. layer confined RNiO3

Georgescu, A. B., Peil, O. E., Disa, A., Georges, A., & Millis, A. J. (2019). Disentangling lattice and electronic contributions to the metal–insulator transition from bulk vs. layer confined RNiO3. Proceedings of the National Academy of Sciences of the United States of America, 116(29), 14434-14439. doi:10.1073/pnas.1818728116.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0004-68FF-9 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-925A-2
Genre: Journal Article

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 Creators:
Georgescu, A. B.1, Author
Peil, O. E.2, Author
Disa, A.3, Author              
Georges, A.1, 4, 5, 6, Author
Millis, A. J.1, 7, Author
Affiliations:
1Center for Computational Quantum Physics, Flatiron Institute, New York, ou_persistent22              
2Group of Computational Materials Design, Materials Center Leoben, ou_persistent22              
3Quantum Condensed Matter Dynamics, Condensed Matter Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938293              
4Institut de Physique, Collège de France, ou_persistent22              
5Centre de Physique Théorique Ecole Polytechnique, CNRS, Universite Paris-Saclay,, ou_persistent22              
6Department of Quantum Matter Physics, University of Geneva, ou_persistent22              
7Department of Physics, Columbia University, NewYork, ou_persistent22              

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Free keywords: transition metal oxide; metal–insulator transition; heterostructure; epitaxial constraint; layer confinement
 Abstract: In complex oxide materials, changes in electronic properties are often associated with changes in crystal structure, raising the question of the relative roles of the electronic and lattice effects in driving the metal–insulator transition. This paper presents a combined theoretical and experimental analysis of the dependence of the metal–insulator transition of NdNiO3 on crystal structure, specifically comparing properties of bulk materials to 1- and 2-layer samples of NdNiO3 grown between multiple electronically inert NdAlO3 counterlayers in a superlattice. The comparison amplifies and validates a theoretical approach developed in previous papers and disentangles the electronic and lattice contributions, through an independent variation of each. In bulk NdNiO3, the correlations are not strong enough to drive a metal–insulator transition by themselves: A lattice distortion is required. Ultrathin films exhibit 2 additional electronic effects and 1 lattice-related effect. The electronic effects are quantum confinement, leading to dimensional reduction of the electronic Hamiltonian and an increase in electronic bandwidth due to counterlayer-induced bond-angle changes. We find that the confinement effect is much more important. The lattice effect is an increase in stiffness due to the cost of propagation of the lattice disproportionation into the confining material.

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Language(s): eng - English
 Dates: 2018-11-052019-06-122019-07-022019-07-16
 Publication Status: Published in print
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1073/pnas.1818728116
arXiv: 1810.00480
 Degree: -

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Project name : We thank Sohrab Ismail-Beigi, Jean-Marc Triscone, Hugo U. R. Strand, Manuel Zingl, Alexander Hampel, and Claude Ederer for helpful conversations; and Nick Carriero and the Scientific Computing Core division of the Flatiron Institute for invaluable technical assistance. The Flatiron Institute is a division of the Simons Foundation. A.G. was supported by European Research Council Grant ERC-319286-QMAC. O.E.P. was supported by Forschungsförderungsgesellschaft Competence Centers for Excellent Technologies Program IC-MPPE (Project 859480).
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Source 1

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Title: Proceedings of the National Academy of Sciences of the United States of America
  Other : Proc. Acad. Sci. USA
  Other : Proc. Acad. Sci. U.S.A.
  Other : Proceedings of the National Academy of Sciences of the USA
  Abbreviation : PNAS
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Washington, D.C. : National Academy of Sciences
Pages: - Volume / Issue: 116 (29) Sequence Number: - Start / End Page: 14434 - 14439 Identifier: ISSN: 0027-8424
CoNE: https://pure.mpg.de/cone/journals/resource/954925427230