Related papers: Electron localization : band-by-band decomposition…
Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…
Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…
In this work we use density functional theory (DFT) to investigate the influence of semi-local exchange and correlation effects on the electronic and optical properties of zinc oxide. We find that the inclusion of such effects using the…
We study phonon-mediated adsorption and desorption of an electron at dielectric surfaces with deep polarization-induced surface potentials where multi-phonon transitions are responsible for electron energy relaxation. Focusing on…
We study, at zero temperature, the dynamics of a single electron in a Holstein model augmented by site-diagonal, binary-alloy type disorder. The average over the phonon vacuum and the alloy configurations is performed within a generalized…
We revisit the problem of an elastic line (e.g. a vortex line in a superconductor) subject to both columnar disorder and point disorder in dimension $d=1+1$. Upon applying a transverse field, a delocalization transition is expected, beyond…
We describe quantum entanglement inherent to the polaron ground states of coupled electron-phonon (or, more generally, particle-phonon) systems based on a model comprising both local (Holstein-type) and nonlocal (Peierls-type) coupling. We…
A theory for an electron affinity of ionic clusters is proposed both in a quasiclassical approach and with quantization of a polarization electric field in a nanoparticle. An interaction of an electron with longitudinal optical phonons in…
We discuss the possibility of exponential quantum localization in systems of ultracold bosonic atoms with repulsive interactions in open optical lattices without disorder. We show that exponential localization occurs in the maximally…
We present two methods of calculating the spatial entanglement of an interacting electron system within the framework of density-functional theory. These methods are tested on the model system of Hooke's atom for which the spatial…
We have studied the three-band Peierls-Hubbard model describing the Cu-O layers in high-T$_c$ superconductors by using Lanczos diagonalization and assuming infinite mass for the ions. When the system is doped with one hole, and when the…
The Electron Localization Function (ELF) by Becke and Edgecombe [J. Chem. Phys. {\bf 92}, 5397 (1990)] is routinely adopted as a descriptor of atomic shells and covalent bonds. Since the ELF and its related quantities find useful…
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 study the transport properties of interacting electrons in a disordered quantum wire within the framework of the Luttinger liquid model. The conductivity at finite temperature is nonzero only because of inelastic electron-electron…
Charge carrier localization in extended atomic systems has been described previously as being driven by disorder, point defects or distortions of the ionic lattice. Here we show for the first time by means of first-principles computations…
The recently-discovered high-entropy oxides offer a paradoxical combination of crystalline arrangement and high disorder. They differ qualitatively from established paradigms for disordered solids such as glasses and alloys. In these latter…
We show that a discrete tight-binding model representing either a random or a quasiperiodic array of bonds, can have the entire energy spectrum or a substantial part of it absolutely continuous, populated by extended eigenfunctions only,…
The ferroelectric trends of rutile (TiO$_2$) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
Transport properties of narrow two-dimensional conducting wires in which the electron scattering is caused by side edges' roughness have been studied. The method for calculating dynamic characteristics of such conductors is proposed which…