Journal ArticleDOI
Density-functional theory and NiO photoemission spectra
TLDR
The generalization of the local-density-approximation method for the systems with strong Coulomb correlations is proposed, which restores the discontinuity in the one-electron potential as in the exact density functional.Abstract:
The generalization of the local-density-approximation method for the systems with strong Coulomb correlations is proposed, which restores the discontinuity in the one-electron potential as in the exact density functional. The method is based on the model-Hamiltonian approach and allows us to take into account the nonsphericity of the Coulomb and exchange interactions. The calculation scheme could be regarded as a first-principle method due to the absence of adjustable parameters. The method was applied to the calculation of the photoemission (x-ray photoemission spectroscopy) and bremsstrahlung isochromat spectra of NiO.read more
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First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+ U method
TL;DR: In this paper, a generalization of the Local Density Approximation (LDA) method for the systems with strong Coulomb correlations is presented which gives a correct description of the Mott insulators.
Journal ArticleDOI
Native point defects in ZnO
TL;DR: In this paper, the authors performed a comprehensive first-principles investigation of point defects in ZnO based on density functional theory within the local density approximation (LDA) as well as the $\mathrm{LDA}+U$ approach for overcoming the band-gap problem.
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Maximally-localized Wannier Functions: Theory and Applications
TL;DR: In this paper, the authors present a survey of the use of Wannier functions in the context of electronic-structure theory, including their applications in analyzing the nature of chemical bonding, or as a local probe of phenomena related to electric polarization and orbital magnetization.
Journal ArticleDOI
Oxygen vacancies in ZnO
TL;DR: Vlasenko and Watkins as mentioned in this paper showed that the oxygen vacancy VO is not a shallow donor, but has a deep e(2+∕0) level at ∼10eV below the conduction band.
Journal ArticleDOI
First-principles calculations for point defects in solids
Christoph Freysoldt,Blazej Grabowski,Tilmann Hickel,Jörg Neugebauer,Georg Kresse,Anderson Janotti,Chris G. Van de Walle +6 more
TL;DR: The theoretical modeling of point defects in crystalline materials by means of electronic-structure calculations, with an emphasis on approaches based on density functional theory (DFT), is reviewed in this paper.