First-principles modeling of localized d states with the GW@LDA+U approach

By Hong Jiang, R. Gómez-Abal, Patrick Rinke, Matthias Scheffler. 2010

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First-principles modeling of systems with localized d states is currently a great challenge in condensedmatter physics. Density-functional theory in the standard local-density approximation LDA proves to be problematic. This can be partly overcome by including local Hubbard U corrections LDA+U but itinerant states are still treated on the LDA level. Many-body perturbation theory in the GW approach offers both a quasiparticle perspective appropriate for itinerant states and an exact treatment of exchange appropriate for localized states, and is therefore promising for these systems. LDA+U has previously been viewed as an approximate GW scheme. We present here a derivation that is simpler and more general, starting from the static Coulomb-hole and screened exchange approximation to the GW self-energy. Following our previous work for f-electron systems H. Jiang, R. I. Gomez-Abal, P. Rinke, and M. Scheffler, Phys. Rev. Lett. 102, 126403 2009 we conduct a systematic investigation of the GW method based on LDA+UGW@LDA+U ,a s implemented in our recently developed all-electron GW code FHI-gap Green’s function with augmented plane waves for a series of prototypical d-electron systems: 1 ScN with empty d states, 2 ZnS with semicore d states, and 3 late transition-metal oxides MnO, FeO, CoO, and NiO with partially occupied d states. We show that for ZnS and ScN, the GW band gaps only weakly depend on U but for the other transition-metal oxides the dependence on U is as strong as in LDA+U. These different trends can be understood in terms of changes in the hybridization and screening. Our work demonstrates that GW@LDA+U with “physical” values of U provides a balanced and accurate description of both localized and itinerant states.

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics

View Paper: https://www.semanticscholar.org/paper/892b68cf54e1f45e5f55b9ebc60e8534f657bc87

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In Atomic and Molecular Physics, and Optics

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  2. B. Himmetoḡlu
  3. M. Cococcioni
  4. Stefano de Gironcoli
  5. Iurii Timrov

In Condensed Matter Physics

  1. A. Floris
  2. B. Himmetoḡlu
  3. M. Cococcioni
  4. Stefano de Gironcoli

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