Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO

Bengone, O.; Alouani, M.; Blöchl, Peter E.; Hugel, J.

doi:10.1103/physrevb.62.16392

Cited by 538 publications

(393 citation statements)

References 59 publications

(79 reference statements)

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“…For such materials the many electrons in partially filled d or f orbitals are inherently localized on each metal atom and by introducing the on-site Coulomb repulsion U, applied to localized electrons such as 3d or 4f , i.e., a DFT+U approach, results are improved [55][56][57][58]. Two commonly used methods for treating strongly correlated electron materials, are through empirical fitting or constrained DFT calculations [59][60][61][62]. The former method lacks a theoretical basis and is influenced by a limited or non-existing amount of experimental data, whereas the latter approach is motivated from first-principles but of questionable accuracy due to the artificial nature of the constrained system [54].…”

Section: A Methodsmentioning

confidence: 99%

Magnetic MAX phases from theory and experiments; a review

Ingason

Dahlqvist

Rosén

2016

J. Phys.: Condens. Matter

105

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This review presents MAX phases (M is a transition metal, A an A-group element, X is C or N), known for their unique combination of ceramic/metallic properties, as a recently uncovered family of novel magnetic nanolaminates. The first created magnetic MAX phases were predicted using density functional theory through evaluation of phase stability, and subsequently synthesized as heteroepitaxial thin films. All magnetic MAX phases reported to date, in bulk or thin film form, are based on Cr and/or Mn, and they include (Cr,Mn)2AlC, (Cr,Mn)2GeC, (Cr,Mn)2GaC, (Mo,Mn)2GaC, and (V,Mn)3GaC2, Cr2AlC, Cr2GeC and Mn2GaC. A variety of magnetic properties have been found, such as ferromagnetic response well above room temperature and structural changes linked to magnetic anisotropy. In this paper, theoretical as well as experimental work performed on these materials to date is critically reviewed, in terms of methods used, results acquired, and conclusions drawn. Open questions concerning magnetic characteristics are discussed, and an outlook focused on new materials, superstructures, property tailoring and further synthesis and characterization is presented.

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Section: A Methodsmentioning

confidence: 99%

Magnetic MAX phases from theory and experiments; a review

Ingason

Dahlqvist

Rosén

2016

J. Phys.: Condens. Matter

105

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show abstract

“…83 However, several reports in the literature indicate that these U's are too large. 71,96,97 More recent studies employing the linear-response approach 84,85 or the constrained random-phase approximation ͑RPA͒ ͑Refs. 90 and 98͒ yield significantly smaller U's.…”

Section: A Determination Of Umentioning

confidence: 99%

First-principles modeling of localizeddstates with theGW@LDA+Uapproach

et al. 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 ͑LDA͒ proves to be problematic. This can be partly overcome by including local Hubbard U corrections ͑LDA+ U͒ 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 states͒ and an exact treatment of exchange ͑appropriate for localized states͒, 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 ͑2009͔͒ we conduct a systematic investigation of the GW method based on LDA+ U͑GW @LDA+U͒, as implemented in our recently developed all-electron GW code FHI-gap ͑Green's function with augmented plane waves͒ for a series of prototypical d-electron systems: ͑1͒ ScN with empty d states, ͑2͒ ZnS with semicore d states, and ͑3͒ late transition-metal oxides ͑MnO, FeO, CoO, and NiO͒ 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.

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“…21,22,23,24,25 This is due to the mean-field character of the Kohn-Sham equations and the poor description of the strong Coulomb correlation and exchange interaction between electrons in narrow d bands (viz. the potential U ).…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and optical properties ofZnX(X=O,S, Se, Te): A density functional study

et al. 2007

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Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende-and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of the optical spectra have been performed for the energy range 0-20 eV, with and without including spin-orbit coupling. Reflectivity, absorption and extinction coefficients, and refractive index have been computed from the imaginary part of the dielectric function using the Kramers-Kronig transformations. A rigid shift of the calculated optical spectra is found to provide a good first approximation to reproduce experimental observations for almost all the zinc monochalcogenide phases considered. By inspection of the calculated and experimentally determined band-gap values for the zinc monochalcogenide series, the band gap of ZnO with zinc-blende structure has been estimated.

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Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO

Cited by 538 publications

References 59 publications

Magnetic MAX phases from theory and experiments; a review

Magnetic MAX phases from theory and experiments; a review

First-principles modeling of localizeddstates with theGW@LDA+Uapproach

Electronic structure and optical properties ofZnX(X=O,S, Se, Te): A density functional study

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