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Solid-state electrolytes (SSEs) require ionic conductivities that are competitive with liquid electrolytes to realize applications in all-solid state batteries. Although numerous materials have been discovered, the underlying mechanisms…
The unique electronic properties of amorphous indium gallium zinc oxide (a-IGZO) thin films are closely associated with the complex charge dynamics of the materials. Conventional studies of charge transport in a-IGZO usually involve…
In recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly correlated phases and complex phenomena in solid-state systems. Here we reveal their potential as quantum…
We investigate the translocation of rods with different charge distributions using hybrid Langevin Dynamics and Lattice Boltzmann (LD-LB) simulations. Electrostatic interactions are added to the system using the $P^3M$ algorithm to model…
Ionic Coulomb blockade (ICB) is an electrostatic phenomenon recently discovered in low-capacitance ion channels/nanopores. Depending on the fixed charge that is present, ICB strongly and selectively influences the ease with which a given…
Sudden ionisation of a relatively large molecule can initiate a correlation-driven process dubbed charge migration, where the electron density distribution is expected to rapidly change. Capturing this few-femtosecond/attosecond charge…
We study a one-dimensional chain of identical atoms with two electronic orbitals and two electrons per atom, subject to an external oscillating pressure that periodically modulates the lattice spacing. This leads to time-dependent intra-…
The interplay between spin and orbital degrees of freedom gives rise to a variety of emergent phases in correlated 4d and 5d transition-metal systems. Strong spin-orbit coupling (SOC) significantly alters Jahn-Teller (JT) physics, often…
Quantum confinement at complex oxide interfaces establishes an intricate hierarchy of the strongly correlated $d$-orbitals which is widely recognized as a source of emergent physics. The most prominent example is the (001)…
Recently, it was shown that the coupling of center-of-mass and relative motion in atomic systems leads to inelastic confinement-induced resonances (ICIRs) [Phys. Rev. Lett. 109, 073201 (2012)]. In the present work, the possible occurrence…
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 use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate…
We use time- and energy-resolved optical spectroscopy to investigate the coupling of electron-hole excitations to the magnetic environment in the relativistic Mott insulator Na$_2$IrO$_3$. We show that, on the picosecond timescale, the…
This paper investigates the motion and acceleration of a particle that is electrically and magnetically charged, which rotates around a cylindrical black hole in the presence of an external asymptotically uniform magnetic field parallel to…
In this paper, we address the role of electron-electron interactions on the velocities of spin and charge transport in one-dimensional systems typified by conjugated polymers. We employ the Hubbard model to model electron-electron…
Microscopic models of electronic subsystems with orbital degeneracy of energy states and non-diagonal matrix elements of electron interactions (correlated hopping) are considered within the configuration-operator approach. Equations for…
In a multi-electrode device, the motion of free charge carriers generated by ionizing radiation induces currents on all the electrodes surrounding the active region [1]. The amount of charge induced in each sensitive electrode is a function…
We explore the charge transport mechanism in organic semiconductors based on a model that accounts for the thermal intermolecular disorder at work in pure crystalline compounds, as well as extrinsic sources of disorder that are present in…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
Predicting practical rates of ion transport from atomistic descriptors enables the rational design of materials, devices, and processes, which is especially critical to developing low-carbon energy technologies such as rechargeable…