Related papers: Exponential localization of Wannier functions in i…
We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each Wannier function using a generalized density functional perturbation…
Second-order topological insulators can be characterized by their bulk polarization, which is believed to be intrinsically connected to the center of the Wannier function. In this study, we demonstrate the existence of second-order…
A set of recent results indicates that fractionally filled bands of Chern insulators in two dimensions support fractional quantum Hall states analogous to those found in fractionally filled Landau levels. We provide an understanding of…
We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a…
We deduce factorization properties for a quasi-Banach module over a quasi-Banach algebra. Especially we extend a result by Hewitt and prove that if any such algebra which possess a bounded left approximate identity, then any element in the…
Since the experimental realisation of the integer quantised Hall effect in a two dimensional electron system subject to strong perpendicular magnetic fields in 1980, a central question has been the interrelation between the conductance…
The quantum anomalous Hall effect (QAHE) hosts the dissipationless chiral edge states associated with the nonzero Chern number, providing potentially significant applications in future spintronics. The QAHE usually occurs in a…
We review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally-localized Wannier functions from groups of energy bands. We show that the quasiparticle Bloch wave…
We investigate the interplay of band structure topology and localization properties of Wannier functions. To this end, we extend a recently proposed compressed sensing based paradigm for the search for maximally localized Wannier functions…
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…
In 2D semiconductors and insulators, the Chern number of the valence band Bloch state is an important quantity that has been linked to various material properties, such as the topological order. We elaborate that the opacity of 2D materials…
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…
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization.…
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…
We have derived an expression for the magnetic susceptibility of topologically trivial insulators, however an important consideration for any response tensor is whether it is gauge-invariant. By this we refer to the gauge-freedom in…
A central property of Chern insulators is the robustness of the topological phase and edge states to impurities in the system. Despite this, Chern number cannot be straightforwardly calculated in the presence of disorder. Recently, work has…
We present a first-principles calculation of the electronic properties of crystalline silicon and gallium arsenide in a uniform electric field. Polarized Wannier-like functions which are confined in a finite region are obtained by…
A Chern insulator (quantum anomalous Hall insulator) phase is demonstrated to exist in a typical semi-Dirac system, the TiO2/VO2 heterostructure. By combining first-principles calculations with Wannier-based tight-binding model, we…
Two-dimensional 2-bands insulators breaking time reversal symmetry can present topological phases indexed by a topological invariant called the Chern number. Here we first propose an efficient procedure to determine this topological index.…
Maximally localized Wannier functions are widely used in electronic structure theory for analyses of bonding, electric polarization, orbital magnetization, and for interpolation. The state of the art method for their construction is based…