Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions

Kuneš, J.; Arita, Ryotaro; Wissgott, P.; Toschi, A.; Ikeda, Hiroaki; Held, Karsten

doi:10.1016/j.cpc.2010.08.005

Cited by 469 publications

(356 citation statements)

References 48 publications

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“…[51][52][53][54] The electronic structure is described by density functional theory using the WIEN2k code. 55,56) Diagonalizing H 0 , we obtain the non-interacting band structure and the Fermi surface.…”

Section: Dynamical Mean Field Theorymentioning

confidence: 99%

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Fermi Surface, Pressure-Induced Antiferromagnetic Order, and Superconductivity in FeSe

et al. 2018

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The pressure dependence of the structural (Ts), antiferromagnetic (Tm), and superconducting (Tc) transition temperatures in FeSe is investigated on the basis of the 16-band d-p model. At ambient pressure, a shallow hole pocket disappears due to the correlation effect, as observed in the angular-resolved photoemission spectroscopy (ARPES) and quantum oscillation (QO) experiments, resulting in the suppression of the antiferromagnetic order, in contrast to the other iron pnictides. The orbital-polarization interaction between the Fe d orbital and Se p orbital is found to drive the ferro-orbital order responsible for the structural transition without accompanying the antiferromagnetic order. The pressure dependence of the Fermi surfaces is derived from the first-principles calculation and is found to well account for the opposite pressure dependences of Ts and Tm, around which the enhanced orbital and magnetic fluctuations cause the double-dome structure of the eigenvalue λ in the Eliashberg equation, as consistent with that of Tc in FeSe.

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Section: Dynamical Mean Field Theorymentioning

confidence: 99%

“…54) We introduce the intraorbital hopping parameters (δε xy , δt nn xy , δt nnn xy ) = (−0.025, +0.0125, −0.06625) [eV] into the tight-binding Hamiltonian, which corresponds to the energy shift of the xy orbital band of (δE Γ , δE M , δE X ) = (−0.24, −0.34, +0. 24) [eV] for the unfolded Brillouin zone.…”

Section: Construction Of the D-p Modelmentioning

confidence: 99%

Fermi Surface, Pressure-Induced Antiferromagnetic Order, and Superconductivity in FeSe

et al. 2018

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“…52) From this band structure, we obtain a single-orbital model corresponding to Cu d x 2 −y 2 with a maximally localized Wannier basis. 53,54) Figure.2(b) shows the Fermi surface and the density of states of this model at half filling. Since the electronic structure of the electron-doped Nd 2 CuO 4 is very similar to that of HgBa 2 CuO 4 , 14) we adopt this model not only in the hole doped regime, but also in the electron-doped regime.…”

Section: Computational Detailsmentioning

confidence: 99%

DMFT Study on the Electron–hole Asymmetry of the Electron Correlation Strength in the High T_c Cuprates

2017

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Recent experiments revealed a striking asymmetry in the phase diagram of the high temperature cuprate superconductors. The correlation effect seems strong in the hole-doped systems and weak in the electrondoped systems. On the other hand, a recent theoretical study shows that the interaction strengths (the Hubbard U ) are comparable in these systems. Therefore, it is difficult to explain this asymmetry by their interaction strengths. Given this background, we analyze the one-particle spectrum of a single band model of a cuprate superconductor near the Fermi level using the dynamical mean field theory. We find the difference in the "visibility" of the strong correlation effect between the hole-and electron-doped systems. This can explain the electron-hole asymmetry of the correlation strength without introducing the difference in the interaction strength.

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“…Subsequently we used Wannier interpolation based on maximally localized Wannier functions (MLWFs) to calculate the Berry curvature and the anomalous Hall conductivity, and thereby to obtain the Chern number. [44][45][46] The Bloch wave functions were projected onto the d local orbitals of Os, Ru, or Fe to obtain MLWFs, 44 …”

Section: Methodsmentioning

confidence: 99%

Wide gap Chern Mott insulating phases achieved by design

et al. 2017

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Quantum anomalous Hall insulators, which display robust boundary charge and spin currents categorized in terms of a bulk topological invariant known as the Chern number (Thouless et al Phys. Rev. Lett. 49, 405-408 (1982)), provide the quantum Hall anomalous effect without an applied magnetic field. Chern insulators are attracting interest both as a novel electronic phase and for their novel and potentially useful boundary charge and spin currents. Honeycomb lattice systems such as we discuss here, occupied by heavy transition-metal ions, have been proposed as Chern insulators, but finding a concrete example has been challenging due to an assortment of broken symmetry phases that thwart the topological character. Building on accumulated knowledge of the behavior of the 3d series, we tune spin-orbit and interaction strength together with strain to design two Chern insulator systems with bandgaps up to 130 meV and Chern numbers C = −1 and C = 2. We find, in this class, that a trade-off between larger spin-orbit coupling and strong interactions leads to a larger gap, whereas the stronger spin-orbit coupling correlates with the larger magnitude of the Hall conductivity. Symmetry lowering in the course of structural relaxation hampers obtaining quantum anomalous Hall character, as pointed out previously; there is only mild structural symmetry breaking of the bilayer in these robust Chern phases. Recent growth of insulating, magnetic phases in closely related materials with this orientation supports the likelihood that synthesis and exploitation will follow. npj Quantum Materials (2017) 2:4 ; doi:10.1038/s41535-016-0007-2 INTRODUCTIONThe honeycomb lattice, 1,2 particularly in conjunction with its Dirac points and two-valley nature in graphene, 3 has provided the basic platform for a great number of explorations into new phases of matter and new phenomena. Yet the single band, uncorrelated case of graphene is only the simplest level of what can be realized on honeycomb lattices. The recognition that a perovskite (111) bilayer of LaXO 3 encased in LaAlO 3 (we use the notation 2LXO for an X bilayer, X=transition metal [TM]) provides a honeycomb lattice that led to a call for engineering ( i.e., design) of a Chern insulator in such systems. 4,5 The origin of the buckled honeycomb lattice is depicted in Fig. 1. A number of model 6-9 and materialspecific studies [10][11][12][13][14][15][16] have probed the possibilities that such systems may offer. The advent of (111)-oriented growth of oxides 17-25 provides a new platform for design of new materials, and especially Chern insulators.The degree of generalization from graphene is huge. Graphene has a hopping amplitude, or equivalently a velocity, that sets the energy scale, and a two-valley degree of freedom. 2LXO, on the other hand, presents a multi-orbital system with a number of additional degrees of freedom: intraatomic Coulomb repulsion U and Hund's rule spin interaction J H , cubic crystal field splitting Δ cf , trigonal crystal field splitting δ cf , spin-orbit coupling...

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Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions

Cited by 469 publications

References 48 publications

Fermi Surface, Pressure-Induced Antiferromagnetic Order, and Superconductivity in FeSe

Fermi Surface, Pressure-Induced Antiferromagnetic Order, and Superconductivity in FeSe

DMFT Study on the Electron–hole Asymmetry of the Electron Correlation Strength in the High T_c Cuprates

Wide gap Chern Mott insulating phases achieved by design

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Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions

Cited by 469 publications

References 48 publications

Fermi Surface, Pressure-Induced Antiferromagnetic Order, and Superconductivity in FeSe

Fermi Surface, Pressure-Induced Antiferromagnetic Order, and Superconductivity in FeSe

DMFT Study on the Electron–hole Asymmetry of the Electron Correlation Strength in the High Tc Cuprates

Wide gap Chern Mott insulating phases achieved by design

Contact Info

Product

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DMFT Study on the Electron–hole Asymmetry of the Electron Correlation Strength in the High T_c Cuprates