Related papers: Geometric phases and Wannier functions of Bloch el…
Electronic bands in crystals are described by an ensemble of Bloch wave functions indexed by momenta defined in the first Brillouin Zone, and their associated energies. In an insulator, an energy gap around the chemical potential separates…
Localized Wannier functions provide an efficient and intuitive framework to compute electric polarization from first-principles. They can also be used to represent the electronic systems at fixed electric field and to determine dielectric…
We present a simple model for electron transport in semiconductor devices that exhibit tunneling between the conduction and valence bands. The model is derived within the usual Bloch-Wannier formalism by a k-expansion, and is formulated in…
We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…
We develop a technique for constructing Bloch-like functions for 2D Z_2-insulators (i.e., quantum spin-Hall insulators) that are smooth functions of k on the entire Brillouin-zone torus. As the initial step, the occupied subspace of the…
The exponential localization of Wannier functions in two or three dimensions is proven for all insulators that display time-reversal symmetry, settling a long-standing conjecture. Our proof relies on the equivalence between the existence of…
The paper presents the group theory of best localized and symmetry-adapted Wannier functions in a crystal of any given space group G or magnetic group M. Provided that the calculated band structure of the considered material is given and…
We present a self-consistent, real-space calculation of the Wannier functions of Si and GaAs within density functional theory. We minimize the total energy functional with respect to orbitals which behave as Wannier functions under crystal…
We derive a multi-band formulation of the orbital magnetization in a normal periodic insulator (i.e., one in which the Chern invariant, or in 2d the Chern number, vanishes). Following the approach used recently to develop the single-band…
A quantum phase space with Wannier basis is constructed: (i) classical phase space is divided into Planck cells; (ii) a complete set of Wannier functions are constructed with the combination of Kohn's method and L\"owdin method such that…
We present an efficient first-principles approach for calculating Fermi surface averages and spectral properties of solids, and use it to compute the low-field Hall coefficient of several cubic metals and the magnetic circular dichroism of…
We define Wannier functions for interacting systems, and show that the results on the localization of the Wannier functions for non-interacting systems carry over to the Wannier functions for interacting systems. In addition we demonstrate…
We study the dispersion relation of the excitations of a dilute Bose-Einstein condensate confined in a periodic optical potential and its Bloch oscillations in an accelerated frame. The problem is reduced to one-dimensionality through a…
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…
A central goal of condensed-matter physics is to understand how the diverse electronic and optical properties of crystalline materials emerge from the wavelike motion of electrons through periodically arranged atoms. However, more than 90…
We derive a minimal low-energy model for Bernal bilayer graphene and related rhombohedral graphene multilayers at low electronic densities by constructing Wannier orbitals defined in real-space supercells of the original primitive cell.…
Recent development on fractional Chern insulators and proximate phases call for a real space representation of isolated Chern bands. Here we propose a new method for a general construction of optimally localized Wannier functions from such…
We investigate the possibility of constructing exponentially localized composite Wannier bases, or equivalently smooth periodic Bloch frames, for 3-dimensional time-reversal symmetric topological insulators, both of bosonic and of fermionic…
A new method for the localization of crystalline orbitals for entangled energy bands is proposed. It is an extension of the Wannier-Boys algorithm [C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. 115, 9708 (2001)] which…
We investigate the geometrical features of one-dimensional wave propagation, whose dynamics is described by the (2+1)-dimensional Lorentz group. We find many interesting geometrical ingredients such as spinorlike behavior of wave…