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          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents

ID: 479454.0, Fritz-Haber-Institut / Theory
First-principles modeling of localized d states with the GW@LDA+U approach
Authors:Jiang, Hong; Gomez-Abal, Ricardo I.; Rinke, Patrick; Scheffler, Matthias
Date of Publication (YYYY-MM-DD):2010-07-14
Title of Journal:Physical Review B
Journal Abbrev.:Phys. Rev. B
Issue / Number:4
Start Page:045108-1
End Page:045108-16
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:First-principles modeling of systems with localized d states is currently a great challenge in condensed-matter 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+U(GW@LDA+U), as 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.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
External Affiliations:Beijing National Laboratory for Molecular Sciences, National Laboratory of Rare Earth Material Chemistry and Application,
Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University,
100871 Beijing, China
Identifiers:URL:http://dx.doi.org/10.1103/PhysRevB.82.045108 [Open Access CC BY 3.0]
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