Low-energy description of the metal-insulator transition in the rare-earth nickelates

Subedi, Alaska; Peil, Oleg E.; Georges, Antoine

doi:10.1103/physrevb.91.075128

Cited by 130 publications

(165 citation statements)

References 63 publications

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“…The phase diagram for this region was mapped out for LuNiO 3 in Ref. 12 and has now been recalculated for SmNiO 3 . The main features turned out to be the same as for LuNiO 3 .…”

Section: Appendix B: General Theoretical Methodologymentioning

confidence: 99%

“…12 and in the present paper is obtained by constructing Wannier functions corresponding to the full e g manifold, i.e. to the energy window [−0.6, 2.6] eV.…”

Section: Appendix B: General Theoretical Methodologymentioning

confidence: 99%

“…We perform dynamical mean-field theory (DMFT) calculations within the theoretical framework introduced in Ref. 12, which are found to reproduce quite well the main features of the optical spectra. Based on these calculations, we provide a simple analytical understanding of these main features, and of the relative roles of the Peierls and Mott mechanisms in the MIT of nickelates.…”

Section: 11mentioning

confidence: 99%

“…12, considering the Coulomb repulsion U and Hund's coupling J acting within the set of e g states allows one to describe the MIT provided that U − 3J < ∼ ∆ s . As illustrated on the partial phase diagram in the inset of Fig.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

“…11,12 In the band picture this corresponds to opening of a Mott gap in the lower manifold (LB) of e g bands. This results in three bands of quasiparticle states, one below the Mott gap and two above, and the two observed optical transitions can be interpreted as transitions between these three set of states.…”

Section: Appendix D: General Considerations and Simple Modelmentioning

confidence: 99%

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Optical spectroscopy and the nature of the insulating state of rare-earth nickelates

et al. 2015

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Using a combination of spectroscopic ellipsometry and DC transport measurements, we determine the temperature dependence of the optical conductivity of NdNiO3 and SmNiO3 films. The optical spectra show the appearance of a characteristic two-peak structure in the near-infrared when the material passes from the metal to the insulator phase. Dynamical mean-field theory calculations confirm this two-peak structure, and allow to identify these spectral changes and the associated changes in the electronic structure. We demonstrate that the insulating phase in these compounds and the associated characteristic two-peak structure are due to the combined effect of bond-disproportionation and Mott physics associated with half of the disproportionated sites. We also provide insights into the structure of excited states above the gap.

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“…The phase diagram for this region was mapped out for LuNiO 3 in Ref. 12 and has now been recalculated for SmNiO 3 . The main features turned out to be the same as for LuNiO 3 .…”

Section: Appendix B: General Theoretical Methodologymentioning

confidence: 99%

“…12 and in the present paper is obtained by constructing Wannier functions corresponding to the full e g manifold, i.e. to the energy window [−0.6, 2.6] eV.…”

Section: Appendix B: General Theoretical Methodologymentioning

confidence: 99%

Section: 11mentioning

confidence: 99%

Section: Theoretical Calculationsmentioning

confidence: 99%

Section: Appendix D: General Considerations and Simple Modelmentioning

confidence: 99%

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Optical spectroscopy and the nature of the insulating state of rare-earth nickelates

et al. 2015

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Conductivity and Local Structure of LaNiO₃ Thin Films

et al. 2017

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approaches to controlling the MIT have been made, for example, by electric field effects [9] and through optical means. [10] Today, RNOs retain a strong focus, with recent work striving to understand their physics. [11][12][13][14][15] The R = La compound is the only RNO that does not have an MIT in bulk; it is metallic and paramagnetic at all temperatures. LaNiO 3 (LNO) may prove an ideal candidate as a base for engineering functional oxide heterostructures. For instance, it was suggested that specially engineered superlattices, based on single unit cells (u.c.) of LNO, may support superconductivity, [16] and it has been shown that this material is orbitally polarizable in specifically designed heterostructures. [17,18] Necessary to fine-tune the functionalities of LNO is a full understanding of the effects of heterostructuring on an atomic level, and the implications that the local structure, at this scale, has on the electronic properties. A close examination of the thin film structure at the boundaries with the substrate and the vacuum, as well as the effects of reducing the dimensionality on coexistence and, ultimately, competition between these local structures, is required.In reducing dimensionality, three conductivity regimes have previously been observed; thicker metallic films, intermediate thicknesses with a resistivity upturn, and insulating films under the ultrathin limit, which can be 3-6 u.c., depending upon the substrate. [19][20][21] In line with this, photoemission studies found drastic changes to the LNO Fermi surface as the thickness approaches a few u.c., indicating that there is a fundamental change in the electronic structure. [22,23] Here we report an intriguing thickness-dependent transport behavior in high-quality LNO films grown on a (001) LaAlO 3 (LAO) substrate, whereby conductivity is enhanced in films of 6-11 u.c. (2.3-4.3 nm). A maximum conductivity is also observed in ab initio calculations (for a thickness of 6-8 u.c.). In agreement with scanning transmission electron microscopy (STEM), the simulations further indicate that there are three characteristic local structures in the depth of the films. A three-element model of parallel conductors reproduces the thickness-dependent transport behavior well, and implies that conductivity enhancement derives from a struggle for dominance between the local structure of the surface and of the heterointerface.Both LNO and LAO are rhombohedral (R-3c) in bulk. LNO (pseudocubic lattice parameter 3.84 Å) deposited on LAO (pseudocubic lattice parameter 3.79 Å) is compressively strained by −1.3%.A marked conductivity enhancement is reported in 6-11 unit cell LaNiO 3 thin films. A maximal conductivity is also observed in ab initio calculations for films of the same thickness. In agreement with results from state of the art scanning transmission electron microscopy, the calculations also reveal a differentiated film structure comprising characteristic surface, interior, and heterointerface structures. Based on this observation, a three-element para...

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Electronic Coupling of Metal‐to‐Insulator Transitions in Nickelate‐Based Heterostructures

Varbaro

Mundet

Domínguez

et al. 2023

Adv Elect Materials

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In rare earth nickelates, the metal‐to‐insulator transition observed as a function of temperature can be described using an electronic and a structural order parameter. The electronic one is linked to the electronic disproportionation observed below the transition temperature and the structural one characterizes the breathing mode that develops in the low temperature phase. Here SmNiO3/NdNiO3 superlattices are grown with insulating LaAlO3 spacer layers to study the unusual coupling of metal‐to‐ insulator transitions observed at SmNiO3/NdNiO3 interfaces and determine the role of the two order parameters. Temperature‐dependent transport measurements reveal that a single unit cell of LaAlO3 inserted between SmNiO3 and NdNiO3 leads to a complete decoupling of the metal‐to‐insulator transitions suggesting that the order parameter controlling the coupling is the electronic one.

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Low-energy description of the metal-insulator transition in the rare-earth nickelates

Cited by 130 publications

References 63 publications

Optical spectroscopy and the nature of the insulating state of rare-earth nickelates

Optical spectroscopy and the nature of the insulating state of rare-earth nickelates

Conductivity and Local Structure of LaNiO₃ Thin Films

Electronic Coupling of Metal‐to‐Insulator Transitions in Nickelate‐Based Heterostructures

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Low-energy description of the metal-insulator transition in the rare-earth nickelates

Cited by 130 publications

References 63 publications

Optical spectroscopy and the nature of the insulating state of rare-earth nickelates

Optical spectroscopy and the nature of the insulating state of rare-earth nickelates

Conductivity and Local Structure of LaNiO3 Thin Films

Electronic Coupling of Metal‐to‐Insulator Transitions in Nickelate‐Based Heterostructures

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Conductivity and Local Structure of LaNiO₃ Thin Films