Related papers: Wannier Functions Dually Localized in Space and En…
We analyze the Wannier-Stark spectrum of a quantum particle in tilted two-dimensional lattices with the Bloch spectrum consisting of two subbands, which could be either separated by a finite gap or connected at the Dirac points. For…
First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…
Modern extensions of density functional theory such as the density functional theory plus U and the density functional theory plus dynamical mean-field theory require choices, including selection of variable (charge vs spin density) for the…
Topological properties of solid-state materials arise when crossings occur in their band-structure eigenvalues, which give rise to discontinuities in the associated Bloch-function eigenvectors once these are mapped over the whole Brillouin…
In this paper we consider Wannier functions of quasi-periodic g-gap ($g\geq 1$) potentials and investigate their main properties. In particular, we discuss the problem of averaging underlying the definition of Wannier functions for both…
The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange-correlation functionals (such as…
We analyze the magnetic form factor of Cu$^{2+}$ in low-dimensional quantum magnets by taking the metal-ligand hybridization into account explicitly. In this analysis we use the form of magnetic Wannier orbitals, derived from the…
Let L be a Schroedinger operator with periodic magnetic and electric potentials, a Maxwell operator in a periodic medium, or an arbitrary self-adjoint elliptic linear partial differential operator in R^n with coefficients periodic with…
We argue that various kinds of topological insulators (TIs) can be insightfully characterized by an inspection of the charge centers of the hybrid Wannier functions, defined as the orbitals obtained by carrying out a Wannier transform on…
We define a set of operators that localise a radial image in radial space and radial frequency simultaneously. We find the eigenfunctions of this operator and thus define a non-separable orthogonal set of radial wavelet functions that may…
We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle…
We consider a variational model for periodic partitions of the upper half-space into three regions, where two of them have prescribed volume and are subject to the geometrical constraint that their union is the subgraph of a function, whose…
New materials such as nodal-line semimetals offer a unique setting for novel transport phenomena. Here, we calculate the quantum correction to conductivity in a disordered nodal-line semimetal. The torus-shaped Fermi surface and encircled…
Using the Wigner-Vlasov formalism, an exact 3D solution of the Schr\"odinger equation for a scalar particle in an electromagnetic field is constructed. Electric and magnetic fields are non-uniform. According to the exact expression for the…
Non-trivial Chern classes pose an obstruction to the existence of exponentially decaying Wannier functions which provide natural bases for spectral subspaces. For non-trivial Bloch bundles, we obtain decay rates of Wannier functions in…
A set of exactly computable orthonormal basis functions that are useful in computations involving constituent quarks is presented. These basis functions are distinguished by the property that they fall off algebraically in momentum space…
We describe some applications of group- and bundle-theoretic methods in solid state physics, showing how symmetries lead to a proof of the localization of electrons in gapped crystalline solids, as e.g. insulators and semiconductors. We…
Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of…
A model to describe electronic correlations in energy bands is considered. The model is a generalization of the conventional Hubbard model that allows for the fact that the wavefunction for two electrons occupying the same Wannier orbital…
We study the Wannier-Stark (WS) localization in one-dimensional amplitude-chirped lattices with the $j$th onsite potential modulated by a function $Fj\cos(2\pi \alpha j)$, where $F$ is the external field with a period determined by…