Related papers: Electronic polarization in pentacene crystals and …
Electron-phonon coupling plays a central role in the transport properties and photophysics of organic crystals. Successful models describing charge- and energy-transport in these systems routinely include these effects. Most models for…
We calculate polarization phenomena for virtual Compton scattering on protons, at relatively large momentum transfer 1 GeV$^2$ $\le -q^2\le$ 5 GeV$^2$ on the basis of a model for $\gamma^*+ p\to \gamma+p$ with two main contributions:…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
Electronic polarization and charge transfer effects play a crucial role in thermodynamic, structural and transport properties of room-temperature ionic liquids (RTILs). These non-additive interactions constitute a useful tool for tuning…
In this perspective, we discuss where and how accounting for electronic many-body polarization affects the accuracy of classical molecular dynamics simulations of biomolecules.While the effects of electronic polarization are highly…
We review existing manifestations and prospects for ferroelectricity in electronically and optically active carbon-based materials. The focus point is the proposal for the electronic ferroelectricity in conjugated polymers from the family…
The electrical polarization switching on stoichiometric GaFeO$_{3}$ single crystal was measured, and a new model of atomic displacements responsible for the polarization reverse was proposed. The widely adapted mechanism of polarization…
Predicting the electrical properties of organic molecular crystals (OMCs) is challenging due to their complex crystal structures and electron-phonon (e-ph) interactions. Charge transport in OMCs is conventionally categorized into two…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…
Ferroelectric materials exhibit a switchable, spontaneous polarization at the unit cell level--an attractive property utilized in many emerging technologies including, among others, high-density memory storage, low-power transistors, and…
Against expectations, robust switchable ferroelectricity has been recently observed in ultrathin (1 nm) ferroelectric films exposed to air [V. Garcia $et$ $al.$, Nature {\bf 460}, 81 (2009)]. Based on first-principles calculations, we show…
We study the polarization of an electron scattered by different static potentials. The initial state of the electron is chosen as a wavepacket to construct the definite orbital angular momentum, and the final polarization of the electron,…
We present a first-principles machine-learning computational framework to investigate anharmonic effects in polarization-orientation (PO) Raman spectra of molecular crystals, focusing on anthracene and naphthalene. By combining machine…
When polarized light is absorbed by an atom, the excited atomic system carries information about the initial polarization of light. For the light that carries an orbital angular momentum, or the twisted light, the polarization states are…
Electrostatic interactions involving proteins depend not just on the ionic charges involved but also on their chemical identities. Here we examine the origins of incompletely understood differences in the strength of association of…
Thin organic films and two-dimensional (2D) molecular assemblies on solid surfaces yield the potential for applications in molecular electronics, optoelectronics, catalysis, and sensing. These applications rely on the intrinsic electronic…
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
Ferroelectricity in atomically thin bilayer structures has been recently predicted1 and measured[2-4] in two-dimensional (2D) materials with hexagonal non-centrosymmetric unit-cells. Interestingly, the crystal symmetry translates lateral…
The polarization of light is critical in various applications, including quantum communication, where the photon polarization encoding a qubit can undergo uncontrolled changes when transmitted through optical fibers. Bends in the fiber,…