Related papers: Polarization-induced renormalization of molecular …
We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…
We investigate the effect of basal-plane stacking faults on the structural, electronic, and polarization properties of wurtzite GaN and ZnO. This theoretical study is performed within density-functional theory (DFT) using periodic hexagonal…
Van der Waals (vdW) polytypes of broken inversion and mirror symmetries were recently shown to exhibit switchable electric polarization even at the ultimate two-layer thin limit. Their out-of-plane polarization was found to accumulate in a…
We investigate the electronic reconstruction across the tetragonal-orthorhombic structural transition in FeSe by employing polarization-dependent angle-resolved photoemission spectroscopy (ARPES) on detwinned single crystals. Across the…
The renormalization method is applied to investigate the electron transmission properties of a circuit containing a benzene molecule, in which one of the carbon atoms has been modified so as to simulate displacement in position or…
The surface molecular doping of organic semiconductors can play an important role in the development of organic electronic or optoelectronic devices. Single-crystal rubrene remains a leading molecular candidate for applications in…
Vapor growth of semiconductors is analyzed using recently obtained dependence of the adsorption energy on the electron charge transfer between the surface adsorbed species and the bulk [Krukowski et al. J. Appl. Phys. 114 (2013) 063507,…
We have proposed the phenomenological description of polarization switching peculiarities in ferroelectric semiconductors with charged defects and prevailing extrinsic conductivity. Exactly we have modified Landau-Ginsburg approach shown…
Strong electron interactions in solids increase effective mass, and shrink the electronic bands [1]. One of the most unique and robust experimental facts about iron-based superconductors [2-4] is the renormalization of the conduction band…
The electronic band structure and Fermi surface of ZrTe_3 was precisely determined by linearly polarized angle-resolved photoelectron spectroscopy. Several bands and a large part of the Fermi surface are found to be split by 100-200 meV…
Discovering and engineering spin-polarised surface states in the electronic structures of condensed matter systems is a crucial first step in development of spintronic devices, wherein spin-polarised bands crossing the Fermi level can…
The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In this work, we investigate the effects and the mutual interplay…
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
The renormalization of electronic eigenenergies due to electron-phonon coupling is sizable in many materials with light atoms. This effect, often neglected in ab-initio calculations, can be computed using the perturbation-based…
Nonsequential two-photon ionization of inner-shell $np$ subshell of neutral atoms by circularly polarized light is investigated. Detection of subsequent fluorescence as a signature of the process is proposed and the dependence of…
The optical properties of bulk ZrSiS nodal-line semimetal are theoretically studied within a many-body formalism. The G0W0 bands are similar to those calculated within the density functional theory, except near the {\Gamma} point; in…
Abstract: We report on emergence of an abnormal electronic polarization in twisted double bilayer WSe2 in antiparallel interface stacking geometry, where local centrosymmetry of atomic registries at the twist interface does not favor the…
The structure and electronic properties of single Cu atoms, copper monolayers and thin copper films on the polar oxygen and zinc terminated surfaces of ZnO are studied using periodic density-functional calculations. We find that the binding…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
A giant level shift, resulted from the interaction of an electron in a spherical quantum dot with zero--point oscillations of confined modes of the electric field, is divulged. The energy correction depends on the dot radius. This size…