Related papers: Charge migration in metal-organic frameworks
The anisotropic two-orbital Hubbard model is investigated at low temperatures using high-precision quantum Monte Carlo (QMC) simulations within dynamical mean-field theory (DMFT). We demonstrate that two distinct orbital-selective Mott…
The time-fractional optimal transport (OT) and mean-field planning (MFP) models are developed to describe the anomalous transport of the agents in a heterogeneous environment such that their densities are transported from the initial…
Organic charge transfer salts show a variety of complex phases ranging from antiferromagnetic long-range order, spin liquid, bad metal or even superconductivity. A powerful method to investigate magnetism is spin-polarized inelastic neutron…
We investigate the dynamics of correlated charge carriers in the vicinity of the Mott metal-to-insulator transition in various of the title quasi-two-dimensional organic charge-transfer salts by means of fluctuation (noise) spectroscopy.…
The ab-initio theory of charge transport in semiconductors typically employs the lowest-order perturbation theory in which electrons interact with one phonon (1ph). This theory is accepted to be adequate to explain the low-field mobility of…
An appropriately parameterized compact analytical equation (APAE) is suggested to account for charge carrier mobility in organic disordered semiconductors (ODSs). This equation correctly reproduces the effects of temperature $T$, carrier…
A consistent and widely accepted physical basis for interpretation of charge transport in amorphous oxide semiconductor (AOS) field-effect transistors (FETs), and more generally device physics, has been hampered by uncertainties in…
Molecular crystals compose the current state of the art when it comes to organic-based optoelectronic applications. Charge transport is a crucial aspect of their performance. The ability to predict accurate electron mobility is needed in…
We provide a phenomenological formula which describes the low-frequency optical absorption of charge carriers in disordered systems with localization. This allows to extract, from experimental data on the optical conductivity, the relevant…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
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…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
Motivated by recent experimental suggestions of charge-order-driven ferroelectricity in organic charge-transfer salts, such as $\kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_2$]Cl, we investigate magnetic and charge-ordered phases that emerge in an…
We examine critically two different recently proposed models of charge ordering in the nominally 1/4-filled organic charge transfer solids (CTS). In one dimension, the two models are characterized by site charge densities of the form…
Liquid metal batteries (LMBs) were recently proposed as cheap large scale energy storage. Such devices are urgently required for balancing highly fluctuating renewable energy sources. During discharge, intermetallic phases tend to form in…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
An explanation is given for the charge order, orbital order and insulating state observed in half-doped manganese oxides, such as Nd$_{1/2}$Sr$_{1/2}$MnO$_{3}$. The competition between the kinetic energy of the electrons and the magnetic…
We study electron transport in a normal-metal ring modeled by the tight binding lattice Hamiltonian, coupled to two electron reservoirs. First, Buttiker's model of incorporating inelastic scattering, hence decoherence and dissipation, has…
Charge transport processes in disordered complex media are accompanied by anomalously slow relaxation for which usually a broad distribution of relaxation times is adopted. To account for those properties of the environment, a standard…
Charge fluctuations in the quasi-one-dimensional material Li0.9Mo6O17 are analyzed based on a multi orbital extended Hubbard model. A charge ordering transition induced by Coulomb repulsion is found with a charge ordering pattern different…