About us Pricing ContactSubscribe

articleTop 10% cited

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study

Physical review. B, Condensed matter · 1998 · Vol. 57(3) · pp. 1505–1509

S. L. Dudarev✉(University of Oxford)Gianluigi A. Botton(University of Oxford)Sergey Y. Savrasov(Max Planck Institute for Solid State Research)C. J. Humphreys(University of Cambridge)Adrian P. Sutton(University of Oxford)

View via DOI Publisher page

Abstract

We demonstrate how by taking better account of electron correlations in the $3d$ shell of metal ions in nickel oxide it is possible to improve the description of both electron energy loss spectra and parameters characterizing the structural stability of the material compared with local spin density functional theory.

Transition Metal Oxide Nanomaterials Advanced Chemical Physics Studies Electron and X-Ray Spectroscopy TechniquesNickelElectronMaterials scienceOxideIonSpectral lineDensity functional theoryStructural stabilityMetalShell (structure)

Citations

14,431

FWCI

4.30

field-weighted impact

References

27

Percentile

95%

vs. same field & year

Citations per year

Cited by

Formation enthalpies by mixing GGA and GGA<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>U</mml:mi></mml:mrow></mml:math>calculations

Physical Review B · 2011 · 1,237 citations

Reduced and n-Type Doped TiO<sub>2</sub>: Nature of Ti<sup>3+</sup> Species

The Journal of Physical Chemistry C · 2009 · 705 citations

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

Physical Review B · 2008 · 1,236 citations

Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting

Journal of the American Chemical Society · 2015 · 2,589 citations

Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials

RSC Advances · 2016 · 526 citations

Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria

Surface Science · 2005 · 766 citations

Increasing Oxide Reducibility: The Role of Metal/Oxide Interfaces in the Formation of Oxygen Vacancies

ACS Catalysis · 2017 · 870 citations

Stable, Single-Layer MX<sub>2</sub> Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure

The Journal of Physical Chemistry C · 2012 · 1,387 citations

References

Band theory and Mott insulators: Hubbard<i>U</i>instead of Stoner<i>I</i>

Physical review. B, Condensed matter · 1991 · 7,233 citations

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators

Physical review. B, Condensed matter · 1995 · 4,655 citations

Citation Network

How this paper connects to the literature. Drag to explore, click any node to open that paper.