Local-density functional and on-site correlations: The electronic structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">La</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CuO</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub>

Czyżyk, M. T.; Sawatzky, G. A.

doi:10.1103/physrevb.49.14211

Cited by 754 publications

(567 citation statements)

References 49 publications

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“…For the tetragonal phase, our electronic structure calculations based on DFT using the LSDA are in agreement with the results of other groups [14], and inclusion of a hybrid functional does not change the calculated electronic structure of the metallic phase significantly. However, DFT+LSDA correctly reproduces the gross behavioral features of many metallic systems, even those in which electron correlations are important, such as the cuprates [26,27]. Thus the fact that the inclusion of correlations is necessary to describe the hexagonal phase indirectly suggests that correlations play a role in tetragonal iron selenide.…”

Section: Resultsmentioning

confidence: 99%

Electronic and magnetic phase diagram of β-Fe1.01Se with superconductivity at 36.7 K under pressure

et al. 2009

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Section: Resultsmentioning

confidence: 99%

Electronic and magnetic phase diagram of β-Fe1.01Se with superconductivity at 36.7 K under pressure

et al. 2009

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“…Instead, one wants to benefit from the spatially resolved screening effects which are already partially captured at the LDA level. In practice, the DC terms introduced for LDA+ U, i.e., "fully-localized limit" 46 and "around mean field," 42,44 appear to be reasonable also in the LDA + DMFT framework. It was recently shown, 25 that the fully localized limit form can be derived from the demand for discontinuity of the DFT exchange-correlation potential at integer filling.…”

Section: Double-counting Correctionmentioning

confidence: 99%

“…The problem of precisely defining DC is hard to solve in the framework of conventional DFT. 44,45 Indeed, DFT is not an orbitally resolved theory and furthermore the LDA/GGA does not have a diagrammatic interpretation ͑like simple Hartree-Fock͒ which would allow to subtract the corresponding terms from the DMFT many-body correction. Simply substracting the matrix elements of V H and V xc in the correlated orbital subset C from the KS Green's function to which the many-body self-energy is applied to is not a physically reasonable strategy.…”

Section: Double-counting Correctionmentioning

confidence: 99%

Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials

et al. 2006

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A versatile method for combining density functional theory in the local density approximation with dynamical mean-field theory ͑DMFT͒ is presented. Starting from a general basis-independent formulation, we use Wannier functions as an interface between the two theories. These functions are used for the physical purpose of identifying the correlated orbitals in a specific material, and also for the more technical purpose of interfacing DMFT with different kinds of band-structure methods ͑with three different techniques being used in the present work͒. We explore and compare two distinct Wannier schemes, namely the maximally localized Wannier function and the Nth order muffin-tin-orbital methods. Two correlated materials with different degrees of structural and electronic complexity, SrVO 3 and BaVS 3 , are investigated as case studies. SrVO 3 belongs to the canonical class of correlated transition-metal oxides, and is chosen here as a test case in view of its simple structure and physical properties. In contrast, the sulfide BaVS 3 is known for its rich and complex physics, associated with strong correlation effects and low-dimensional characteristics. Insights into the physics associated with the metal-insulator transition of this compound are provided, particularly regarding correlationinduced modifications of its Fermi surface. Additionally, the necessary formalism for implementing selfconsistency over the electronic charge density in a Wannier basis is discussed.

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“…45,46 The double-counting correction term Ē ee ͓n ͔, on the other hand, is more arbitrary and is one of the largest problems in the LDA+ U approach. 44,45,67,[70][71][72][73] Most frequently Ē ee is taken as the following function of the local occupation numbers n :…”

Section: ͑20͒mentioning

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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Local-density functional and on-site correlations: The electronic structure ofLa2CuO4

Cited by 754 publications

References 49 publications

Electronic and magnetic phase diagram of β-Fe1.01Se with superconductivity at 36.7 K under pressure

Electronic and magnetic phase diagram of β-Fe1.01Se with superconductivity at 36.7 K under pressure

Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials

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

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