Electronic structure of Li-doped NiO

Elp, J. van; Eskes, Henk; Kuiper, P. J. C.; Sawatzky, G. A.

doi:10.1103/physrevb.45.1612

Cited by 315 publications

(281 citation statements)

References 26 publications

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“…By and large the variation of the hybridization integrals along the series NiO→MnO is consistent with the increasing lattice constant on one hand and the increasing d-shell radius on the other. The parameters are similar to previous estimates in the literature [23,24]. The Coulomb interaction within the d-shell can be written as…”

Section: Hamiltoniansupporting

confidence: 68%

“…This parameter can in principle be obtained from density functional calculations [39,40]. In the cluster calculations for TM oxides [23,24,25,26,27] A is usually treated as an adjustable parameter and here we do the same. Adjusting A is equivalent to adjusting the…”

Section: Hamiltonianmentioning

confidence: 99%

“…Starting with the work of Hubbard [11] a variety of theoretical methods have been invented to deal with this problem [12,13,14,15,16,17,18,19,20,21,22]. Major progress towards a quantitative description of 3d TM oxides has been made by the cluster method initiated by Fujimori and Minami [23,24,25,26,27] This takes the opposite point of view as compared to band theory, namely to abandon translational invariance and instead treat exactly -by means of atomic multiplet theory [28,29] -the Coulomb interaction in the 3d-shell of a TM-ion in an octahedral 'cage' of nearest-neighbor oxygen atoms. The angle-integrated valence band photoemission spectra calculated by this method are in excellent agreement with experiment [23,24,25,26,27].…”

Section: Introductionmentioning

confidence: 99%

“…Major progress towards a quantitative description of 3d TM oxides has been made by the cluster method initiated by Fujimori and Minami [23,24,25,26,27] This takes the opposite point of view as compared to band theory, namely to abandon translational invariance and instead treat exactly -by means of atomic multiplet theory [28,29] -the Coulomb interaction in the 3d-shell of a TM-ion in an octahedral 'cage' of nearest-neighbor oxygen atoms. The angle-integrated valence band photoemission spectra calculated by this method are in excellent agreement with experiment [23,24,25,26,27]. This is clear evidence that the atomic multiplets of the partly filled 3d-shellsuitably modified by the crystalline electric field (CEF) -persist in the solid and play an important part in the physics.…”

Section: Introductionmentioning

confidence: 99%

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Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

Eder

2008

Phys. Rev. B

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The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the Luttinger-Ward functional are obtained by exact diagonalization of a TMO6-cluster. The single-particle parameters of this cluster serve as variational parameters to construct a stationary point of the grand potential of the lattice system. The stationary point is found by a crossover procedure which allows to go continuously from an array of disconnected clusters to the lattice system. The self-energy is found to contain irrelevant degrees of freedom which have marginal impact on the grand potential and which need to be excluded to obtain meaningful results. The obtained spectral functions are in good agreement with experimental data.

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Section: Hamiltoniansupporting

confidence: 68%

Section: Hamiltonianmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

Eder

2008

Phys. Rev. B

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“…12 Most parameter values are assumed to be consistent with a previous cluster-model analysis 13 and our previous electron correlation calculation. 14 They are listed in Table I.…”

Section: D Statesmentioning

confidence: 99%

Mechanism of resonant x-ray magnetic scattering in NiO

Igarashi

Takahashi

2001

Phys. Rev. B

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We study the resonant x-ray magnetic scattering (RXMS) around the K edge of Ni in the antiferromagnet NiO, by treating the 4p states of Ni as a band and the 3d states as localized states. We propose a mechanism that the 4p states are coupled to the magnetic order through the intra-atomic Coulomb interaction between the 4p and the 3d states and through the p-d mixing to the 3d states of neighboring Ni atoms. These couplings induce the orbital moment in the 4p band, and thereby give rise to the RXMS intensity at the K edge in the dipolar process. It is found that the spin-orbit interaction in the 4p band has negligibly small contribution to the RXMS intensity. The present model reproduces well the experimental spectra. We also discuss the azimuthal angle dependence of the intensity. 78.70.Ck, 71.20.Be, 75.50.Ee

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Identifying Dense NiSe₂/CoSe₂ Heterointerfaces Coupled with Surface High‐Valence Bimetallic Sites for Synergistically Enhanced Oxygen Electrocatalysis

et al. 2020

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Constructing heterostructures with abundant interfaces is essential for integrating the multiple functionalities in single entities. Herein, the synthesis of NiSe2/CoSe2 heterostructures with different interfacial densities via an innovative strategy of successive ion injection is reported. The resulting hybrid electrocatalyst with dense heterointerfaces exhibits superior electrocatalytic properties in an alkaline electrolyte, superior to other benchmarks and precious metal catalysts. Advanced synchrotron techniques, post structural characterizations, and density functional theory (DFT) simulations reveal that the introduction of atomic‐level interfaces can lower the oxidation overpotential of bimetallic Ni and Co active sites (whereas Ni2+ can be more easily activated than Co2+) and induce the electronic interaction between the core selenides and surface in situ generated oxides/hydroxides, which play a critical role in synergistically reducing energetic barriers and accelerating reaction kinetics for catalyzing the oxygen evolution. Hence, the heterointerface structure facilitates the catalytic performance enhancement via increasing the intrinsic reactivity of metallic atoms and enhancing the synergistic effect between the inner selenides and surface oxidation species. This work not only complements the understanding on the origins of the activity of electrocatalysts based on metal selenides, but also sheds light on further surface and interfacial engineering of advanced hybrid materials.

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Electronic structure of Li-doped NiO

Cited by 315 publications

References 26 publications

Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

Mechanism of resonant x-ray magnetic scattering in NiO

Identifying Dense NiSe₂/CoSe₂ Heterointerfaces Coupled with Surface High‐Valence Bimetallic Sites for Synergistically Enhanced Oxygen Electrocatalysis

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Electronic structure of Li-doped NiO

Cited by 315 publications

References 26 publications

Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

Correlated band structure of NiO, CoO, and MnO by variational cluster approximation

Mechanism of resonant x-ray magnetic scattering in NiO

Identifying Dense NiSe2/CoSe2 Heterointerfaces Coupled with Surface High‐Valence Bimetallic Sites for Synergistically Enhanced Oxygen Electrocatalysis

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Product

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Identifying Dense NiSe₂/CoSe₂ Heterointerfaces Coupled with Surface High‐Valence Bimetallic Sites for Synergistically Enhanced Oxygen Electrocatalysis