Related papers: Mode-space-compatible inelastic scattering in atom…
Recent ab-initio studies of electron transport in GaAs have reported that electron-phonon (e-ph) interactions beyond the lowest order play a fundamental role in charge transport and noise phenomena. Inclusion of the next-leading-order…
The influence of molecular vibration on the Seebeck coefficient is studied within a simple model. Results of a scattering theory approach are compared to those of a full self-consistent non-equilibrium Green's function scheme. We show, for…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions. We consider a model single-molecule nanojunction in the presence of two kinds of electron-vibron interactions.…
Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent…
In this paper we shall discuss the effect of disorder induced configuration fluctuations on single particle and two-particle phonon Green functions in substitutional random binary alloys. The randomness of the system will be dealt within…
We present a numerical approach to the solution of elastic phonon scattering problems based on a frequency domain decomposition of the atomistic equations of motion and the use of perfectly matched layer or PML boundaries. Unlike MD…
This paper presents a new methodology for the solution of problems of two- and three-dimensional acoustic scattering (and, in particular, two-dimensional electromagnetic scattering) by obstacles and defects in presence an arbitrary number…
The investigation of the electronic properties of semiconductors is inherently challenging due to the ensemble averaging of fundamentals to transport measurements (i.e., resistivity, Hall, and Seebeck coefficient measurements). Here, we…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
Kramers-Kronig analysis is commonly used to estimate the optical properties of new materials. The analysis typically uses data from far infrared through near ultraviolet (say, 40--40,000 cm$^{-1}$ or 5 mev--5 eV) and uses extrapolations…
In the search for more efficient thermoelectric materials, scientists have placed high hopes in the possibility of enhancing the power factor using resonant states. In this study, we investigate theoretically the effects of randomly…
The triple heterojunction TFET has been originally proposed to resolve TFET's low ON-current challenge. The carrier transport in such devices is complicated due to the presence of quantum wells and strong scattering. Hence, the full band…
We calculate the inelastic scattering rates and the hot electron inelastic mean free paths for both monolayer and bilayer graphene on a polar substrate. We study the quasiparticle self-energy by taking into account both electron-electron…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
Relativistic models developed within the framework of the impulse approximation for quasielastic (QE) electron scattering and successfully tested in comparison with electron-scattering data have been extended to neutrino-nucleus scattering.…
Nonequilibrium electronic forces play a central role in voltage-driven phase transitions but are notoriously expensive to evaluate in dynamical simulations. Here we develop a machine learning framework for adiabatic lattice dynamics coupled…
Due to their structured density of states, molecular junctions provide rich resources to filter and control the flow of electrons and phonons. Here we compute the out of equilibrium current-voltage characteristics and dissipated heat of…
Resonant inelastic x-ray scattering at the N K edge reveals clearly resolved harmonics of the anion plane vibrations in the kappa-(BEDT-TTF)2Cu2(CN)3 spin-liquid insulator. Tuning the incoming light energy at the K edge of two distinct N…
We study inelastic energy relaxation in graphene for low energies to find out how electrons scatter with acoustic phonons and other electrons. By coupling the graphene to superconductors, we create a strong dependence of the measured…
We use inelastic light scattering to study Sr$_{1-x}$Na$_x$Fe$_2$As$_2$ ($x\approx0.34$), which exhibits a robust tetragonal magnetic phase that restores the four-fold rotation symmetry inside the orthorhombic magnetic phase. With cooling,…