Correlated metals and the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">LDA</mml:mi><mml:mo>+</mml:mo><mml:mi>U</mml:mi></mml:math>method

Petukhov, A.; Mazin, I. I.; Chioncel, Liviu; Lichtenstein, A. I.

doi:10.1103/physrevb.67.153106

Cited by 406 publications

(236 citation statements)

References 18 publications

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“…This results in an inaccurate description of relative energies, magnetic ground states, and electronic structure, and may even convert what should be an insulator to a metal. 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].…”

Section: A Methodsmentioning

confidence: 99%

Magnetic MAX phases from theory and experiments; a review

Ingason

Dahlqvist

Rosén

2016

J. Phys.: Condens. Matter

109

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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

109

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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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“…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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Correlated metals and theLDA+Umethod

Cited by 406 publications

References 18 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

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

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