Exchange and Correlation Effects in Electronic Excitations of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>Cu</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant="normal">O</mml:mi></mml:math>

Bruneval, Fabien; Vast, Nathalie; Reining, Lucia; Izquierdo, M.; Sirotti, Fausto; Barrett, Nick

doi:10.1103/physrevlett.97.267601

Cited by 123 publications

(105 citation statements)

References 20 publications

(29 reference statements)

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“…The scCOHSEX+G 0 W 0 (scGW) scheme has been successfully applied to a wide range of materials, 11,[13][14][15][16] yielding fundamental band gaps (as opposed to the smaller optical gaps) and band structures, often in good agreement with experiment. Nevertheless, when applied to IB materials doped with high concentrations of transition metals, even these many-body corrections become prohibitively expensive for all but the smallest systems.…”

Section: -9mentioning

confidence: 71%

Screened hybrid and self-consistentGWcalculations of cadmium/magnesium indium sulfide materials

et al. 2011

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The cadmium and magnesium indium sulfides are medium-gap semiconductors demonstrating a propensity to form intermediate band materials when doped with transition metals. The inherent structural diversity exhibited by M +2 In2S4 thiospinels and related AB2X4 compounds often preclude definitive experimental determination of the band gap width and type of transition. Employing a series of traditional semi-local functionals (LDA, PBE, TPSS) and the screened hybrid HSE, band gaps, projected densities of states and band structures are calculated for the normal, full inverse and intermediate configurations of [Cd/Mg]8In16S32. Band structures and band gaps are also obtained via self-consistent many-body methods, using the static Coulomb-hole and screened exchange approximation to GW as a starting point for perturbative G0W0 calculations. Comparison to experiment indicates that HSE provides an accurate, computationally-efficient and relatively rapid means for predicting band gap properties in spinel-type photovoltaic materials.

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Section: -9mentioning

confidence: 71%

Screened hybrid and self-consistentGWcalculations of cadmium/magnesium indium sulfide materials

et al. 2011

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“…The eigenenergies and eigenfunctions of the new non-local, hermitian Hamiltonian then serve as input for the next 0 0 G W cycle until self-consistency is reached [46,121]. This approach shows promising success for different types of materials ranging from semiconductors, insulators and metals to transition metal oxides and f-electron systems [29,46,121,122].…”

Section: Discussionmentioning

confidence: 99%

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Rinke¹,

Qteish

Neugebauer

et al. 2008

Physica Status Solidi (b)

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1 Introduction Density functional theory (DFT) has contributed significantly to our present understanding of a wide range of materials and their properties. As quantummechanical theory of the density and the total energy, it provides an atomistic description from first principles and is, in the local-density or generalized gradient approximation (LDA and GGA), applicable to polyatomic systems containing up to several thousand atoms. However, a combination of three factors limits the applicability of LDA and GGA to a range of important materials and interesting phenomena. They are approximate (jellium-based) exchange-correlation functionals, which suffer from incomplete cancellation of artificial self-interaction and lack the discontinuity of the exchange-correlation potential with respect to the number of electrons. As a consequence the Kohn-Sham (KS) single-particle eigenvalue band gap for semiconductors and insulators underestimates the quasiparticle band gap as measured by the difference of ionisation energy (via photoemission spectroscopy (PES)) and electron affinity (via inverse PES (IPES)). This reduces the predictive power for materials whose band gap is not know from experiment and poses a problem for calculations

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“…Applied in the standard way as perturbation to an LDA ground state ͑G 0 W 0 @ LDA͒ the GW calculation suffers from the pathologies of the LDA starting point. [14][15][16][17][18]20,21,[24][25][26]29,[31][32][33][34][35] Following our previous work for f-electron systems, 29 we demonstrate in this paper that applying Hubbard U corrections to the LDA calculations ͑LDA+ U͒ provides an insightful way to systematically analyze the problem. We investigate examples from three common classes of semiconductors: empty d states ͑ScN͒, fully filled semicore d states ͑ZnS͒, and partially filled d states ͑transition-metal oxides NiO, MnO, FeO, and CoO͒.…”

Section: Introductionmentioning

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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Exchange and Correlation Effects in Electronic Excitations ofCu2O

Cited by 123 publications

References 20 publications

Screened hybrid and self-consistentGWcalculations of cadmium/magnesium indium sulfide materials

Screened hybrid and self-consistentGWcalculations of cadmium/magnesium indium sulfide materials

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

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

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