Related papers: Charge migration in metal-organic frameworks
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
We present a spin-boson theory for magnetotransport in organic semiconducting materials, on the basis of a coupling between charge carriers' spin and a local bosonic environment, which is shown to be an irreducible ingredient in…
Relating the band structure of correlated semimetals to their transport properties is a complex and often open issue. The partial occupation of numerous electron and hole bands can result in properties that are seemingly in contrast with…
Nambu-Goldstone theorem provides gapless modes to both relativistic and nonrelativistic systems. The Nambu-Goldstone bosons in insulating magnets are called magnons or spin-waves and play a key role in magnetization transport. We review…
First-principle approaches for phonon-limited electronic transport are typically based on many-body perturbation theory and transport equations. With that, they rely on the validity of the quasi-particle picture for electrons and phonons,…
In this manuscript, we study the electrically induced breathing of Metal-Organic Framework (MOF) within a 2D lattice model. The Helmholtz free energy of the MOF in electric field consists of two parts: the electrostatic energy of the…
A two-band model involving the A- and B-valence bands was adopted to analyze the temperature dependent Hall effect measured on N-doped \textit{p}-type ZnO. The hole transport characteristics (mobilities, and effective Hall factor) are…
We explore spin dependent transport through a magnetic quantum wire which is attached to two non-magnetic metallic electrodes. We adopt a simple tight-binding Hamiltonian to describe the model where the quantum wire is attached to two…
There has been a recent surge of interest in understanding charge transport at atomic scales. The motivations are myriad, including understanding the conductance properties of peptides measured experimentally. In this study, we propose a…
We demonstrate that the charge distributions in Hubbard-model representations of transition metal oxide heterojucntions can be described by a Thomas-Fermi theory in which the energy is approximated as the sum of the electrostatic energy and…
Hopping charge transport in amorphous semiconductors having spatially correlated exponential density of states has been considered. Average carrier velocity is exactly calculated for the quasi-equilibrium (nondispersive) transport regime.…
The motion of electrons under homogeneously applied electric fields in low-dimensional systems with non-zero off-diagonal effective mass (ODEM) is studied. The equation describing the time evolution of a probability coefficient of finding…
In weakly interacting organic semiconductors, static and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
We study the charge ordering (CO) in the one-dimensional (1D) extended Hubbard model at quarter filling where the nearest-neighbor Coulomb repulsion and dimerization in the hopping parameters are included. Using the cluster mean-field…
Charge migration (CM) is a coherent attosecond process that involves the movement of localized holes across a molecule. To determine the relationship between a molecule's structure and the CM dynamics it exhibits, we perform systematic…
We report on a theoretical investigation concerning the polaronic effect on the transport properties of a charge carrier in the one-dimensional molecular chain. Our technique is based on the Feynman's path integral approach. Analytical…
Nanoscale metallic inclusions (NMIs) are commonly observed within oxide scales formed during high-temperature oxidation, revealing the existence of chemical and electronic heterogeneity beyond conventional corrosion theories that assume…
Cells are complex structures which require considerable amounts of organization via transport of large intracellular cargo. While passive diffusion is often sufficiently fast for the transport of smaller cargo, active transport is necessary…
Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant…