Symmetry-adapted Wannier functions in the maximal localization procedure

Sakuma, Rei

doi:10.1103/physrevb.87.235109

Cited by 84 publications

(80 citation statements)

References 22 publications

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“…One consequence is that symmetry-protected band crossings will therefore always appear as avoided crossings with a sub-meV gap. Several works deal with this problem during the Wannierization process [69][70][71], but we find that a postprocessing approach gives very good results in our case. We impose the three point group and TR symmetries via calculating the group average of the TB Hamiltonian,…”

Section: Appendix D: Effective Hamiltonian From Wannier Projectionmentioning

confidence: 82%

Triple Point Topological Metals

et al. 2016

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Topologically protected fermionic quasiparticles appear in metals, where band degeneracies occur at the Fermi level, dictated by the band structure topology. While in some metals these quasiparticles are direct analogues of elementary fermionic particles of the relativistic quantum field theory, other metals can have symmetries that give rise to quasiparticles, fundamentally different from those known in high-energy physics. Here, we report on a new type of topological quasiparticles-triple point fermions-realized in metals with symmorphic crystal structure, which host crossings of three bands in the vicinity of the Fermi level protected by point group symmetries. We find two topologically different types of triple point fermions, both distinct from any other topological quasiparticles reported to date. We provide examples of existing materials that host triple point fermions of both types and discuss a variety of physical phenomena associated with these quasiparticles, such as the occurrence of topological surface Fermi arcs, transport anomalies, and topological Lifshitz transitions.

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Section: Appendix D: Effective Hamiltonian From Wannier Projectionmentioning

confidence: 82%

Triple Point Topological Metals

et al. 2016

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“…47,48 We employ a recently proposed symmetryconstrained routine 49 to construct symmetry-adapted Wannier functions using a customized version of the Wannier90 library. 50 In Eq.…”

Section: Theory: the Gw + Dmft Methodsmentioning

confidence: 99%

Electronic structure of SrVO3withinGW+DMFT

2013

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We present a detailed calculation of the electronic structure of SrVO 3 based on the GW + DMFT method. We show that a proper inclusion of the frequency-dependent Hubbard U and the nonlocal self-energy via the GW approximation, as well as a careful treatment of the Fermi level, are crucial for obtaining an accurate and coherent picture of the quasiparticle band structure and satellite features of SrVO 3 . The GW + DMFT results for SrVO 3 are not attainable within the GW approximation or the LDA + DMFT scheme. We also compare the results of GW + DMFT to DMFT calculations based on the GW quasiparticle bands.

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“…From the LDA band structure the I/C subspaces (both V t 2g in this case) were defined using maximally localized Wannier functions (MLWFs) as implemented in the WANNIER90 library [28][29][30][31][32]. MLWFs provide a convenient basis for the subsequent self-consistency cycle in tiers I and II.…”

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confidence: 99%

When strong correlations become weak: Consistent merging of GW and DMFT

Boehnke¹,

Nilsson²,

et al. 2016

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The cubic perovskite SrVO 3 is generally considered to be a prototype strongly correlated metal with a characteristic three-peak structure of the d-electron spectral function, featuring a renormalized quasiparticle band in between pronounced Hubbard sidebands. Here we show that this interpretation, which has been supported by numerous "ab initio" simulations, has to be reconsidered. Using a fully self-consistent GW + extended dynamical mean-field theory calculation we find that the screening from nonlocal Coulomb interactions substantially reduces the effective local Coulomb repulsion, and at the same time leads to strong plasmonic effects. The resulting effective local interactions are too weak to produce pronounced Hubbard bands in the local spectral function, while prominent plasmon satellites appear at energies which agree with those of the experimentally observed sidebands. Our results demonstrate the important role of nonlocal interactions and dynamical screening in determining the effective interaction strength of correlated compounds. DOI: 10.1103/PhysRevB.94.201106 SrVO 3 has been considered a prototype strongly correlated metal ever since photoemission and inverse photoemission experiments 20 years ago [1] showed features at energies well outside the renormalized quasiparticle band. These satellites have been explained as Hubbard bands, because they appear in combined density functional + dynamical mean-field theory (LDA+DMFT) [2] simulations when the local Coulomb repulsion is chosen such that the experimentally observed mass renormalization is reproduced (see, e.g., Refs. [3][4][5]). Comparable values for the "Hubbard U " on the order of 5 eV were obtained by constrained local density approximation (LDA) [6,7] and used in DMFT calculations with static local interactions. The constrained random phase approximation (cRPA) [8] provides a systematic way of computing the dynamically screened interaction parameters consistent with the LDA band structure, and the resulting local U (ω) of the DMFT auxiliary system can be efficiently handled by state-of-the-art impurity solvers [9]. These more realistic calculations, however, produce a too strong renormalization of the quasiparticle band [10]. The missing ingredients in the LDA+DMFT + U (ω) approach are the nonlocal self-energy and polarization effects, and the additional screening of the U (ω) resulting from nonlocal Coulomb interactions within the low-energy subspace.A promising scheme, which can treat all these effects in a consistent manner, is the combination of the GW ab initio method [11] and extended DMFT (EDMFT) [12,13]. While this GW + EDMFT formalism has been tested on simple one-band Hubbard models [14][15][16][17], and several simplified versions have been applied to SrVO 3 [7,10,18,19], a fully self-consistent implementation in an ab initio setting has so far been hampered by the challenges of solving the bosonic selfconsistency loop for multiorbital systems and nontrivial issues related to a proper embedding of the EDMFT calculations into a ...

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Symmetry-adapted Wannier functions in the maximal localization procedure

Cited by 84 publications

References 22 publications

Triple Point Topological Metals

Triple Point Topological Metals

Electronic structure of SrVO3withinGW+DMFT

When strong correlations become weak: Consistent merging of GW and DMFT

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