Related papers: Maximally-localized Wannier functions for disorder…
On the basis of density functional calculations and using Bader's atom in molecule theory, this article presents quantitative microscopic analyses on the bonding properties of amorphous silicon (a-Si) which could reflect in the observable…
Disordered transverse Anderson localizing optical fibers have shown great promise in various applications from image transport to random lasing. Their success is due to their novel waveguiding behavior, which is enabled by the transverse…
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can…
We investigate the moir\'e band structures and the strong correlation effects in twisted bilayer MoTe$_2$ for a wide range of twist angles, employing a combination of various techniques. Using large-scale first principles calculations, we…
We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained…
We theoretically study the Anderson localization of a matter wave packet in a one-dimensional disordered potential. We develop an analytical model which includes the initial phase-space density of the matter wave and the spectral broadening…
In insulators, the method of Marzari and Vanderbilt [Phys. Rev. B {\bf 56}, 12847 (1997)] can be used to generate maximally localized Wannier functions whose centers are related to the electronic polarization. In the case of layered…
The construction of Wannier functions from Bloch orbitals offers a unitary freedom that can be exploited to yield Wannier functions with advantageous properties. Minimizing the spatial variance is a well-known choice; another, previously…
We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…
From density functional calculations, we show that localized states stemming from defects or topological disorder exhibit an anomalously large electron-phonon coupling. We provide a simple analysis to explain the observation and perform a…
The existence and construction of exponentially localised Wannier functions for insulators is a well-studied problem. In comparison, the case of metallic systems has been much less explored, even though localised Wannier functions…
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…
Linearity is an important and frequently sought property in electronics and instrumentation. Here, we report a method capable of, given a transfer function, identifying the respective most linear region of operation with a fixed width. This…
This paper addresses a difficult inverse problem that involves the reconstruction of a three-dimensional model of tetrahedral amorphous semiconductors via inversion of diffraction data. By posing the material-structure determination as a…
The structure of amorphous silicon (a-Si) has been studied for decades. The two main theories are based on a continuous random network and on a `paracrystalline' model, respectively -- the latter being defined as showing localized…
We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…
We describe how to engineer wavefunction delocalization in disordered systems modelled by tight-binding Hamiltonians in d>1 dimensions. We show analytically that a simple product structure for the random onsite potential energies, together…
Disordered optical fibers show novel waveguiding properties, enabled by the transverse Anderson localization of light, and are used for image transport. The strong transverse scattering from the transversely disordered refractive index…
It is proved that for general, not necessarily periodic quasi one dimensional systems, the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial…
This review presents a unified view on the problem of Anderson localization in one-dimensional weakly disordered systems with short-range and long-range statistical correlations in random potentials. The following models are analyzed: the…