Maximally localized generalized Wannier functions for composite energy bands

Marzari, Nicola; Vanderbilt, David

doi:10.1103/physrevb.56.12847

Cited by 4,447 publications

(4,124 citation statements)

References 64 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%

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%

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

et al. 2018

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“…In order to prove this point, we obtain the low-energy effective Hamiltonian by using the maximally-localized Wannier function (MLWF). [28][29][30] We choose . Other interactions such as further neighboring hopping are found to be much weaker.…”

Section: T Pp I Xs I X Xs I Ys I Y Ys Pp I Xs I Y Xs I Ys I X Ys I Amentioning

confidence: 99%

Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice

2015

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Two-dimensional (2D) topological insulators (TIs), also known as quantum spin Hall (QSH) insulators, are excellent candidates for coherent spin transport related applications because the edge states of 2D TIs are robust against nonmagnetic impurities since the only available backscattering channel is forbidden.Currently, most known 2D TIs are based on a hexagonal (specifically, honeycomb) lattice. Here, we propose that there exists the quantum spin Hall effect (QSHE) in a buckled square lattice. Through performing global structure optimization, we predict a new three-layer quasi-2D (Q2D) structure which has the lowest energy among all structures with the thickness less than 6.0 Å for the BiF system. It is identified to be a Q2D TI with a large band gap (0.69 eV). The electronic states of the Q2D BiF system near the Fermi level are mainly contributed by the middle Bi square lattice, which are sandwiched by two inert BiF 2 layers. This is beneficial since the interaction between a substrate and the Q2D material may not change the topological properties of the system, as we demonstrate in the case of the NaF substrate. Finally, we come up with a new tight-binding model for a two-orbital system with the buckled square lattice to explain the low-energy physics of the Q2D BiF material. Our study not only predicts a QSH insulator for realistic room temperature applications, but also provides a new lattice system for engineering topological states such as quantum anomalous Hall effect.

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“…As monolayer 1T'-WTe 2 processes inversion symmetry, the topology of the occupied bands can be straightforwardly evaluated through the parity of valence bands at the four time-reversal invariant points, (0, 0), (0, π), (π, 0) and (π, π) [2] . We the direct projection formalism [27] . The band structure for the nanoribbon is obtained using the tight-binding Hamiltonian based the Wannier functions.…”

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confidence: 99%