Crystal structure stability and electronic properties of the layered nickelate 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>La</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:msub><mml:mi>Ni</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>10</mml:mn></mml:msub></mml:mrow></mml:math>

Puggioni, Danilo; Rondinelli, James M.

doi:10.1103/physrevb.97.115116

Cited by 15 publications

(7 citation statements)

References 28 publications

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“…The derived lattice parameters for our n = 3 − 6 RP phases and the bond lengths for all structures are listed in Table I. Good agreement is obtained between the bond lengths of our relaxations in I4/mmm symmetry and the experimental structural data with P 2 1 /a and Bmab symmetry for the n = 3 counterpart [55,56], serving as a benchmark for our structural optimizations.…”

Section: Structures and Computational Detailssupporting

confidence: 53%

“…The n = 3 material La 4 Ni 3 O 10 is known to crystallize in an orthorhombic (Bmab) or monoclinic (P 2 1 /a) structure that is a √ 2× √ 2 supercell of the tetragonal (I4/mmm) parent phase [53][54][55][56]. The electronic structure of the monoclinic (P 2 1 /a) structure for La 4 Ni 3 O 10 has also been calculated.…”

Section: Discussionmentioning

confidence: 99%

“…Given that the structures of the higher-order RP nickelates have not yet been experimentally resolved, we construct the La-based n = 4 − 6 phases using the structure of La 4 Ni 3 O 10 as a reference. La 4 Ni 3 O 10 crystallizes in an orthorhombic (Bmab) or monoclinic (P 2 1 /a) √ 2× √ 2 supercell of the tetragonal (I4/mmm) parent phase [53][54][55][56], the latter containing two formula units. In this work, for the n = 4−6 RP compounds, we construct the parent tetragonal cells and we neglect any possible octahedral tiltings and further distortions for simplicity.…”

Section: Structures and Computational Detailsmentioning

confidence: 99%

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Electronic structure of higher-order Ruddlesden-Popper nickelates

Jung,

Kapeghian,

Hanson

et al. 2022

Preprint

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We analyze the electronic structure of the recently synthesized higher-order nickelate Ruddlesden-Popper phases Lan+1NinO3n+1 (n = 4 − 6) using first-principles calculations. For all materials, our results show large holelike Fermi surfaces with d x 2 −y 2 character that closely resemble those of optimally hole-doped cuprates. For higher values of n, extra non-cuprate-like bands of d z 2 orbital character appear. These aspects highlight that this Ruddlesden-Popper series can provide a means to modify the electronic ground states of nickelates by tuning their dimensionality. With their similarities and differences to the cuprates, this new family of materials can potentially shed light on the physics of copper-based oxides.

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Section: Structures and Computational Detailssupporting

confidence: 53%

Section: Discussionmentioning

confidence: 99%

Section: Structures and Computational Detailsmentioning

confidence: 99%

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Electronic structure of higher-order Ruddlesden-Popper nickelates

Jung,

Kapeghian,

Hanson

et al. 2022

Preprint

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“…The monoclinic structure of La4Ni3O10 belongs to the P21/a space group. Among the P21/a crystal structure reported previously, Olafsen et al [28] and Nagell et al [29,30] utilized a unit cell of a~5.41 Å, b~5.46 Å, c~27.96 Å and β ~90.2º, while Puggioni and Rondinelli [47] reported a~5.41 Å, b~5.46 Å, c~14.2 Å and β ~100.9º. Our unit cell setting is the same as Olafsen et al and Nagell et al, but the structural details are rather different.…”

mentioning

confidence: 99%

High oxygen pressure floating zone growth and crystal structure of the metallic nickelates R4Ni3O10 ( R=La,<

Zhang

Zheng

Chen

et al. 2020

Phys. Rev. Materials

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has been authored in part by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).

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“…The XRD data at 15 K can be well fitted on the basis of the identical crystal structure with the space group of P 2 1 /a. And we cannot distinguish the monoclinic-II phase (Z = 2) from the the monoclinic-I phase (Z = 4) 42 . Fig.…”

Section: E Low-temperature Xrdmentioning

confidence: 98%

Metal-to-metal transition and heavy-electron state in Nd$_4$Ni$_3$O$_{10-δ}$

Li,

Wang,

Yang

et al. 2020

Preprint

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The trilayer nickelate Nd4Ni3O 10−δ (δ ≈ 0.15) was investigated by the measurements of x-ray diffraction, electrical resistivity, magnetic susceptibility, and heat capacity. The crystal structure data suggest a higher Ni valence in the inner perovskite-like layer. At ambient pressure the resistivity shows a jump at 162 K, indicating a metal-to-metal transition (MMT). The MMT is also characterized by a magnetic susceptibility drop, a sharp specific-heat peak, and an isotropic lattice contraction. Below ∼ 50 K, a resistivity upturn with a logT dependence shows up, accompanying with a negative thermal expansion. External hydrostatic pressure suppresses the resistivity jump progressively, coincident with the diminution of the logT behavior. The low-temperature electronic specific-heat coefficient is extracted to be ∼ 150 mJ K −2 mol-fu −1 , equivalent to ∼ 50 mJ K −2 mol-Ni −1 , indicating an unusual heavy-electron correlated state. The novel heavy-electron state as well as the logarithmic temperature dependence of resistivity is explained in terms of the Ni 3+ centered Kondo effect in the inner layer of the (NdNiO3)3 trilayers.

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Crystal structure stability and electronic properties of the layered nickelate La4Ni3O10

Cited by 15 publications

References 28 publications

Electronic structure of higher-order Ruddlesden-Popper nickelates

Electronic structure of higher-order Ruddlesden-Popper nickelates

High oxygen pressure floating zone growth and crystal structure of the metallic nickelates R4Ni3O10 ( R=La,<

Metal-to-metal transition and heavy-electron state in Nd$_4$Ni$_3$O$_{10-δ}$

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