Related papers: Localized intrinsic bond orbitals decode correlate…
We develop a gauge-independent perturbation theory for the grand potential of itinerant electrons in two-dimensional tight-binding models in the presence of a perpendicular magnetic field. At first order in the field, we recover the result…
As a prototypical Mott insulator with ferromagnetic ordering, YTiO3 (YTO) is of great interest in the study of strong electron correlation effects and orbital ordering. Here we report the first molecular beam epitaxy (MBE) growth of YTO…
General properties of the transport of charge carriers (electrons and holes) in disordered organic materials are discussed. It was demonstrated that the dominant part of the total energetic disorder in organic material is usually provided…
According to General Relativity, astrophysical black holes are described by a small number of parameters. Apart from the mass of the black hole (M), among the most interesting characteristics is the spin (a), which determines the degree of…
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…
We present a numerical study of charged particle motion in a time-independent magnetic field in cylindrical geometry. The magnetic field model consists of an unperturbed reversed-shear helical part and a perturbation consisting of a…
We propose a novel approach to calculate dynamical processes at ultrafast time scale in molecules in which vibrational and electronic motions are strongly mixed. The relevant electronic orbitals and their interactions are described by a…
The geometric structure of quantum states plays a fundamental role in determining the intrinsic dynamics of electrons in solids. In this work, we study the geometric origin of orbital angular momentum and its transport in a general two-band…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
Comparing with the spin of electron, the electronic orbitals, which have been long ignored in non-equilibrium transport, are getting more and more attentions, due to the prediction and experimental verification of orbital Hall effect (OHE)…
Predicting and explaining charge carrier transport in halide perovskites is a formidable challenge because of the unusual vibrational and electron-phonon coupling properties of these materials. This study explores charge carrier transport…
Fermi-surface deformations in strongly correlated metals, in comparison to results from band-structure calculations, are investigated. We show that correlation-induced interband charge transfers in multi-orbital systems may give rise to…
The formation of massive black hole binaries (MBHBs) is an unavoidable outcome of galaxy evolution via successive mergers. However, the mechanism that drives their orbital evolution from parsec separations down to the gravitational wave…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
A recently synthesised series of isostructural compounds Ba$_4$NbTM$_3$O$_{12}$ (TM = Mn, Rh and Ir) with transition-metal trimers in a face-sharing geometry makes it possible to examine a tendency to the molecular orbitals (MO) formation…
The dynamical properties of an extended Hubbard model, which is relevant to quarter-filled layered organic molecular crystals, are analyzed. We have computed the dynamical charge correlation function, spectral density, and optical…
Understanding and controlling coupled ionic-polaronic dynamics is crucial for optimizing electrochemical performance in battery materials. However, studying such coupled dynamics remains challenging due to the intricate interplay between…
Low-lying relaxation satellites give rise to ultrafast electron dynamics following outer-valence ionization of a molecular system is studied. To demonstrate the impact of such satellites, the evolution of the electronic cloud after sudden…
Power systems with high penetration of inverter-based resources (IBRs) are prone to sub-synchronous oscillations (SSO). The opaqueness of vendor-specific IBR models limits the ability to predict the severity and the spread of SSO. This…
The interplay between lattice distortions and charge carriers governs the properties of many functional oxides. In alkali-doped LiMgPO4, a significant enhancement in dosimetric response is observed, but its microscopic origin is not…