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Multiplet ligand-field theory using Wannier orbitals

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We demonstrate how ab initio cluster calculations including the full Coulomb vertex can be done in the basis of the localized Wannier orbitals which describe the low-energy density functional (local-density approximation) band structure of an infinite crystal, e.g., the transition-metal 3d and oxyge...

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Main Authors: Haverkort, Maurits W. (Author) , Zwierzycki, Maciej (Author) , Andersen, Ole Krogh (Author)
Format: Article (Journal)
Language:English
Published: 9 April 2012
In: Physical review. B, Condensed matter and materials physics
Year: 2012, Volume: 85, Issue: 16, Pages: 165113
ISSN:1550-235X
DOI:10.1103/PhysRevB.85.165113
Online Access:Verlag, Volltext: http://dx.doi.org/10.1103/PhysRevB.85.165113
Verlag, Volltext: https://link.aps.org/doi/10.1103/PhysRevB.85.165113
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Author Notes:M.W. Haverkort, M. Zwierzycki, and O.K. Andersen
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Multiplet ligand-field theory using Wannier orbitals by Haverkort, Maurits W. (Author) , Zwierzycki, Maciej (Author) , Andersen, Ole Krogh (Author) ,


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