Related papers: Role of molecular electronic structure in IETS: th…

The linear conductance of a molecular conductor oscillating between two metallic leads is investigated numerically both for Hubbard interacting and noninteracting electrons. The molecule-leads tunneling barriers depend on the molecule…

Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…

Scanning tunneling microscopy (STM) at 5 K was used to study individual Au atoms adsorbed on the surface of a WSe2 layer grown on epitaxial graphene. In line with theoretical predictions, scanning tunneling spectroscopy measurements reveal…

Numerous experimental and theoretical studies have established that intramolecular vibrational energy redistribution (IVR) in isolated molecules has a heirarchical tier structure. The tier structure implies strong correlations between the…

Recently, the EuS/InAs interface has attracted attention for the possibility of inducing magnetic exchange correlations in a strong spin-orbit semiconductor, which could be useful for topological quantum devices. We use density functional…

Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…

While density functional theory (DFT) is widely applied for its combination of cost and accuracy, corrections (e.g., DFT+U) that improve it are often needed to tackle correlated transition-metal chemistry. In principle, the functional form…

We have investigated the electronic structure of Ba3InIr2O9 within the density-functional theory (DFT) using the generalized gradient approximation while considering strong Coulomb correlations (GGA+$U$) in the framework of the fully…

In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…

In our theoretical study in which we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing Ru or Os metal complexes in two branches, which due to their…

Here, we present a detailed study on the temperature and angular dependence of the Shubnikov-de-Haas (SdH) effect in the semi-metal WTe$_2$. This compound was recently shown to display a very large non-saturating magnetoresistance which was…

Analysis of the band structure of TiS$_3$ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex…

It is often intriguing experimentally to take stock of how conformational changes in the device configuration may impact the overall charge transport behavior of single-molecule junctions. Based on the allied approach of density functional…

Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…

Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…

There has been a high demand in rectifying the band gap under-estimation problem in density functional theory (DFT), while keeping the computational load at the same level as local density approximation. DFT-1/2 and shell DFT-1/2 are useful…

The vibrational dynamics of adsorbate molecules in single-molecule junctions depend critically on the geometric structure and electronic interactions between molecule and substrate. Vibrations, excited mechanochemically or by external…

We investigate high-order harmonic spectra from aligned diatomic molecules in intense driving fields whose components have orthogonal polarizations. We focus on how the driving-field ellipticity influences structural interference patterns…

We theoretically investigate the transport properties of a molecule embedded in one arm of a mesoscopic Aharonov-Bohm interferometer. Due to the presence of phonons the molecule level position ($\epsilon_d$) and the electron-electron…

Currently, topological semimetals are being actively investigated from both theoretical and experimental perspectives due to their unique physical properties, including topologically protected states, large magnetoresistivity, and high…