相关论文: Band Alignment in Molecular Devices: Influence of …
Applying a relatively simple particle-rotor model to odd-odd nuclei, possible presence of multi chiral pair-bands is looked for, where chiral pair-bands are defined not only by near-degeneracy of the levels of two bands but also by almost…
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used…
The Born effective charge tensors of Barium Titanate have been calculated for each of its 4 phases. Large effective charges of Ti and O, also predicted by shell model calculations and made plausible by a simplified model, reflect the…
Band structures of electrons in a periodic potential are well-known to host topologies that impact their behaviors at edges and interfaces. The concept however is more general than the single-electron setting. In this work, we consider…
We study electronic, charge, and magnetic properties of twisted bilayer graphene with fillings $2\leq n\leq 6$ per moire unit cell within the recently introduced formulation of extended dynamical mean-field theory (E-DMFT) for…
We formulate a simple effective model to describe molecular interactions in a lipid monolayer. The model represents lipid molecules in terms of two-dimensional anisotropic particles on the plane of the monolayer. These particles interact…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…
Monolayers (MLs) of transition metal dichalcogenides (TMDs) exhibit unusual electrical behavior under magnetic fields due to their intrinsic spin-orbit coupling and lack of inversion symmetry. While recent experiments have also identified…
Strained amorphous solids often fail mechanically by creating a shear-band. It had been understood that the shear banding instability is usefully described as crossing a spinodal point (with disorder) in an appropriate thermodynamic…
A survey is presented of current investigations of the impact of band structure effects on various aspects of the interaction of charged particles with real solids. The role that interband transitions play in the decay mechanism of bulk…
The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold…
Topological flat bands at the Fermi level offer a promising platform to study a variety of intriguing correlated phase of matter. Here we present band engineering in the twisted orbital-active bilayers with spin-orbit coupling. The symmetry…
We present a tight-binding (TB) model and $\mathbf{k\cdot p}$ theory for electrons in monolayer and few-layer InSe. The model is constructed from a basis of all $s$ and $p$ valence orbitals on both indium and selenium atoms, with…
The realization of molecular-based electronic devices depends to a large extent on the ability to mechanically stabilize the involved molecular bonds, while making use of efficient resonant charge transport through the device. Resonant…
Long range electrostatic, induction and dispersion coefficients including terms of order $R^{-8}$ have been calculated by the sum over states method using time dependent density functional theory. We also computed electrostatic moments and…
The properties of molecule-optical elements such as lenses or prisms based on the interaction of molecules with optical fields depend in a crucial way on the molecular quantum state and its alignment created by the optical field. However,…
Sulphur vacancies in MoS$_2$ on Au(111) have been shown to be negatively charged as reflected by a Kondo resonance. Here, we use scanning tunneling microscopy to show that these vacancies serve as anchoring sites for thiol-based molecules…
The values of molecular polarizabilities and softnesses of the twenty amino acids were computed ab initio (MP2). By using the iterative Hirshfeld scheme to partition the molecular electronic properties, we demonstrate that the values of the…
The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…
We study the interplay of intrinsic-electronic and environmental factors on long-range charge transport across molecular chains with up to $N\sim 80$ monomers. We describe the molecular electronic structure of the chain with a tight-binding…