Related papers: A theoretical model for single molecule incoherent…
The semiconductor BAs has drawn significant interest due to experimental reports of simultaneous high thermal conductivity and ambipolar charge mobility. The \textit{ab~initio} prediction of high electron and hole mobility assumed the…
Study of the dephasing in electronic systems is not only important for probing the nature of their ground states, but also crucial to harnessing the quantum coherence for information processing. In contrast to well-studied conventional…
Thermal transport in crystals is influenced by chemistry, boundaries, and nanostructure. The anharmonic phonon band structure extracted from molecular-dynamics simulations provides an illuminating view of both the type and extent of…
We present a computationally efficient method to obtain the spectral function of bulk systems in the framework of steady-state density functional theory (i-DFT) using an idealized Scanning Tunneling Microscope (STM) setup. We calculate the…
A spin transport model is employed to study the effects of spin dephasing induced by diffusion-driven transit-time uncertainty through semiconductor spintronic devices where drift is the dominant transport mechanism. It is found that in the…
We theoretically study the resonant tunneling and Fano resonance in quantum dots with electron-phonon (e-ph) interaction. We examine the bias-voltage ($V$) dependence of the decoherence, using Keldysh Green function method and perturbation…
Molecular vibrations in solutions, especially OH stretching and bending in water, drive ultrafast energy relaxation and dephasing in chemical and biological systems. We present a machine learning approach for constructing system-bath models…
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…
Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…
The thermalization phenomenon and many-body quantum statistical properties are studied on the example of several observables in isolated spin-chain systems, both integrable and generic non-integrable ones. While diagonal matrix elements for…
During fabrication and scanning-tunneling-microscope (STM) imaging of dangling bonds (DBs) on a hydrogenated silicon surface, we consistently observed halo-like features around isolated DBs for specific imaging conditions. These surround…
We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…
Transport properties of dense liquid helium under the conditions of planet's core and cool atmosphere of white dwarfs have been investigated by using the improved centroid path-integral simulations combined with density functional theory.…
We compute the single particle spectral function of a Bose liquid on a lattice, at integer filling, close to the superfluid-Mott transition. We use a `static path approximation' that retains all the classical thermal fluctuations in the…
The proximity-induced superconducting state in the 3-dimensional topological insulator HgTe has been studied using electronic transport of a normal metal-superconducting point contact as a spectroscopic tool (Andreev point contact…
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…
We introduce a novel method for the simulation of the impact scattering in vibrational scanning transmission electron microscopy electron energy loss spectroscopy (STEM-EELS) simulations. The phonon-loss process is modeled by a combination…
The temperature dependent Hall mobility data from La-doped SrTiO3 thin films has been analyzed and modeled considering various electron scattering mechanisms. We find that a ~6 meV transverse optical phonon (TO) deformation potential…
We develop a temperature dependent theory for singlet exciton hopping transport in disordered semiconductors. It draws on the transport level concept within a F\"orster transfer model and bridges the gap in describing the transition from…
Environmental noise can enhance transport, an effect known as environmental noise-assisted quantum transport. Most theoretical studies focus on optimizing system parameters under spatially uniform system-environment coupling. Here, instead,…