相关论文: AMMCR: Ab-initio model for mobility and conductivi…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
The present study examines the electronic transport characteristics of amorphous semiconductors through TOF measurements and numerical simulations. The primary objective is to determine the DOS in amorphous selenium (a-Se) and to assess the…
We present a multiscale simulation framework to compute the current vs. voltage (I-V ) characteristics of metal/oxide/metal structures building the core of conductive bridging random access memory (CBRAM) cells and to shed light on their…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Over the last few years, $ab~initio$ methods have become an increasingly popular tool to evaluate intrinsic carrier transport properties in 2D materials. The lack of experimental information, and the progress made in the development of DFT…
Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to equilibrium molecular-dynamics (MD) simulations. We analyze…
Over the last two decades a plethora of new thermoelectric materials, their alloys, and their nanostructures were synthesized. The ZT figure of merit, which quantifies the thermoelectric efficiency of these materials increased from values…
We cure the lack of spin torque in semilocal exchange-correlation (XC) functionals by treating XC effects in the framework of spin-current-density-functional theory (SCDFT), and present the implementation of the first kind of this novel…
This work is devoted to the investigation of transport and optical properties of liquid aluminum in the two-temperature case. At first optical properties, static electrical and thermal conductivities were obtained in the \textit{ab initio}…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
Electron-defect ($e$-d) interactions govern charge carrier dynamics at low temperature, where they limit the carrier mobility and give rise to phenomena of broad relevance in condensed matter physics. Ab initio calculations of $e$-d…
The two-dimensional compound group of MXenes, which exhibit unique optical, electrical, chemical, and mechanical properties, are an exceptional class of transition metal carbides and nitrides. In addition to traditional applications in…
Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…
Numerical simulations by means of the Monte Carlo method have been performed to study the electrical properties of a two-dimensional composite filled with rodlike particles. The main goal was to study the effect of the alignment of such…