Synthesis of the infinite layer Ni(I) phase NdNiO2+x by low temperature reduction of NdNiO3 with sodium hydride

Hayward, Michael A.; Rosseinsky, M. J.

doi:10.1016/s1293-2558(03)00111-0

Cited by 210 publications

(211 citation statements)

References 18 publications

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“…In the case of nickelates, the cation should be trivalent to make the valence of the NiO 2 layer be 3−. Indeed, the 112 family, which has already been synthesized experimentally [23][24][25][26], contains a V-type BL consisting of La 3+ or Nd 3+ . Since the work function of these elements is not sufficiently small, the NiO 2 layer in the 112 family is self-doped and electrons in the BL form Fermi pockets around the Γ and A points.…”

Section: Crystal Structure Of Candidate Materialsmentioning

confidence: 99%

Materials design of dynamically stable d9 layered nickelates

et al. 2020

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Motivated by the recent discovery of superconductivity in the Sr-doped layered nickelate NdNiO2, we perform a systematic computational materials design of layered nickelates that are dynamically stable and whose electronic structure better mimics the electronic structure of high-Tc cuprates than NdNiO2. While the Ni 3d orbitals are self-doped from the d 9 configuration in NdNiO2 and the Nd-layer states form Fermi pockets, we find more than 10 promising compounds for which the self-doping is almost or even completely suppressed. We derive effective single-band models for those materials and find that they are in the strongly-correlated regime. We also investigate the possibility of palladate analogues of high-Tc cuprates. Once synthesized, these nickelates and palladates will provide a firm ground for studying superconductivity in the Mott-Hubbard regime of the Zaanen-Sawatzky-Allen classification. arXiv:1910.03974v1 [cond-mat.supr-con]

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Section: Crystal Structure Of Candidate Materialsmentioning

confidence: 99%

Materials design of dynamically stable d9 layered nickelates

et al. 2020

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“…This point would be severely questioned if superconductivity in nickelates and cuprates is confirmed to have a common microscopic origin. Indeed nickelates are paramagnetic metals in their parent phase [20,21]. Thus, it is important to carefully clarify the analogies and differences between cuprates and nickelates, and in particular to study their electronic structure.…”

mentioning

confidence: 99%

Ab initio many-body GW correlations in the electronic structure of LaNiO2

Olevano

Bernardini²,

Blase

et al. 2020

Phys. Rev. B

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We present an ab initio GW self-energy calculation of the electronic structure of LaNiO2. With respect to density-functional theory we find that in GW the La 4f states undergo an important +2 eV upward shift from the Fermi level, while the O 2p states are pulled down by −1.5 eV, thus reinforcing the charge-transfer character of this material. However, GW many-body effects leave the d-like bands at the Fermi level almost unaffected, so that the Fermi-surface topology is preserved, unlike in cuprates.

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“…We use the bulk lattice constants a = b = 3.9208Å, c = 3.281Å 16 for Nd 1−x Sr x NiO 2 and didn't optimize the crystal structure during the DFT simulations. In this setup, the NiO 2 plane remains flat in the doped case Nd 0.75 Sr 0.25 NiO 2 .…”

Section: A Dft Results Of Nd1−xsrxnio2mentioning

confidence: 99%

Effective Hamiltonian for nickelate oxides Nd1−xSrxNiO2

Jin

Wang

et al. 2020

Phys. Rev. Research

112

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We derive the effective single-band Hamiltonian in the flat NiO2 planes for nickelate compounds Nd1−xSrxNiO2. We first implement the first-principles calculation to study electronic structures of nickelates using the Heyd-Scuseria-Ernzerhof hybrid density functional and derive a three-band Hubbard model for Ni-O pdσ bands of Ni + 3d x 2 −y 2 and O 2− 2p x/y orbitals in the NiO2 planes. To obtain the effective one-band t-t -J model Hamiltonian, we perform the exact diagonalization of the three-band Hubbard model for the Ni5O16 cluster and map the low-energy spectra onto the effective one-band models. We find that the undoped NiO2 plane is a Hubbard Mott insulator, and the doped holes primarily locate on Ni sites. The physics of the NiO2 plane is a doped Mott insulator, described by the one-band t-t -J model with t = 265 meV, t = −21 meV and J = 28.6 meV. We also discuss the electronic structure for the "self-doping" effect and heavy fermion behavior of electron pockets of Nd 3+ 5d character in Nd1−xSrxNiO2. arXiv:1909.07427v2 [cond-mat.supr-con]

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Synthesis of the infinite layer Ni(I) phase NdNiO2+x by low temperature reduction of NdNiO3 with sodium hydride

Cited by 210 publications

References 18 publications

Materials design of dynamically stable d9 layered nickelates

Materials design of dynamically stable d9 layered nickelates

Ab initio many-body GW correlations in the electronic structure of LaNiO2

Effective Hamiltonian for nickelate oxides Nd1−xSrxNiO2

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