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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

MARC

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520 |a 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 oxygen 2p orbitals. The spatial extent of our 3d Wannier orbitals (orthonormalized Nth-order muffin-tin orbitals) is close to that found for atomic Hartree-Fock orbitals. We define ligand orbitals as those linear combinations of the O 2p Wannier orbitals which couple to the 3d orbitals for the chosen cluster. The use of ligand orbitals allows for a minimal Hilbert space in multiplet ligand-field theory calculations, thus reducing the computational costs substantially. The result is a fast and simple ab initio theory, which can provide useful information about local properties of correlated insulators. We compare results for NiO, MnO, and SrTiO3 with x-ray absorption, inelastic x-ray scattering, and photoemission experiments. The multiplet ligand-field theory parameters found by our ab initio method agree within ∼10% with known experimental values. 
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