相关论文: Electron localization in the insulating state: app…
The location of electrons governs phenomena ranging from chemical bonding and electric polarization to the topological classification of band insulators and the emergence of correlated states in quantum matter. While a prescription exists…
The insulating state of matter is characterized by the excitation spectrum, but also by qualitative features of the electronic ground state. The insulating ground wavefunction in fact: (i) sustains macroscopic polarization, and (ii) is…
Exact ground-state properties are presented by combining the diagonalization in the Fock space (and taking all hopping integrals and all two-site interactions) with the ab initio optimization of the Wannier functions. Electrons are…
Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can…
An insulator differs from a metal because of a different organization of the electrons in their ground state. In recent years this feature has been probed by means of a geometrical property: the quantum metric tensor, which addresses the…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
We develop an analytical method for the processing of electron spin resonance (ESR) spectra. The goal is to obtain the distributions of trapped carriers over both their degree of localization and their binding energy in semiconductor…
The theory of the insulating state discriminates between insulators and metals by means of a localization tensor, which is finite in insulators and divergent in metals. In absence of time-reversal symmetry, this same tensor acquires an…
We present a first-principles-based many-body typical medium dynamical cluster approximation method for characterizing electron localization in disordered structures. This method applied to monolayer hexagonal boron nitride shows that the…
The electronic states in incommensurate (IC) helical magnets are studied theoretically from the viewpoint of the localization/delocalization. It is found that in the multi-band system with relativistic spin-orbit interaction, the electronic…
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
Using a plane wave pseudopotential approach to density functional theory we investigate the electron localization length in various oxides. For this purpose, we first set up a theory of the band-by-band decomposition of this quantity, more…
We study electron localization in disordered quantum systems, focusing on both individual eigenstates and thermal states. We employ complex polarization as a numerical indicator to characterize the system's localization length. Furthermore,…
In this work we investigate Wigner localization at very low densities by means of the exact diagonalization of the Hamiltonian. This yields numerically exact results. In particular, we study a quasi-one-dimensional system of two electrons…
The Wigner localization is an electron phase at low densities when the electrons are sharply localized around equilibrium positions. The simulation of the Wigner localization phenomenon requires careful treatment of the many-body…
When wavefunction of crystal was projected out in atomic basis, we found that electrons of s orbital had localization-delocalization duality, and the ones of p and d orbital were only localized in three dimensional crystal lattice. The…
We present an information-theoretic assessment of atomic and molecular densities in the ground state and under a range of physical scenarios--excitation, confinement, and ensemblization. Comparisons across densities obtained from…
Anderson localization is related to exponential localization of a particle in the configuration space in the presence of a disorder potential. Anderson localization can be also observed in the momentum space and corresponds to quantum…
Spatial localization of the electrons of an atom or molecule is studied in models of non-relativistic matter coupled to quantized radiation. We give two definitions of the ionization threshold. One in terms of spectral data of cluster…
We discuss the low energy electronic states in hexagonal rings. These states correspond to the transverse modes in core-shell nanowires built of III-V semiconductors which typically have a hexagonal cross section. In the case of symmetric…