Related papers: ab initio Electronic Transport Model with Explicit…
The semiclassical equations of motion are widely used to describe carrier transport in conducting materials. Nevertheless, the substantial challenge of incorporating disorder systematically into the semiclassical model persists, leading to…
We investigate the structural, electronic, vibrational, power and transport properties of the $\beta$ allotrope of Ga$_2$O$_3$ from first-principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering,…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
A systematic method of calculating the dynamical conductivity tensor in a general multiband electronic model with strong boson-mediated electron-electron interactions is described. The theory is based on the exact semiclassical expression…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…
Phonon size effects induce ballistic transport in nanomaterials, challenging Fourier's law. Nondiffusive heat transport is captured by the Peierls-Boltzmann transport equation (BTE), commonly solved under the relaxation time approximation…
We compute from first principles the electronic, vibrational, and transport properties of four known MXenes compound : Ti3C2, Ti3C2F2, Ti3C2(OH)2, and Ti2CF2. We study the effect of different surface terminations and monosheet thickness on…
Metals have high electronic conductivities, but very low Seebeck coefficients, which traditionally make them unsuitable for thermoelectric materials. Recent studies, however, showed that metals can deliver ultra-high thermoelectric power…
The scattering of carriers by charged dislocations in semiconductors is studied within the framework of the linearized Boltzmann transport theory with an emphasis on examining consequences of the extreme anisotropy of the scattering…
We present first principles study of thermoelectric transport properties of sandwiched heterostructure of Graphene (G)/hexagonal Boron Nitride (BN)/G, based on Boltzmann transport theory for band electrons using the bandstructure calculated…
Understanding the transport behavior of an electronic system under the influence of a magnetic field remains a key subject in condensed matter physics. Particularly in topological materials, their nonvanishing Berry curvature can lead to…
We combine machine learning (ML)-based neuroevolution potentials (NEP) with anharmonic lattice dynamics and the Boltzmann transport equation (ALD-BTE) to achieve a quantitative and mode-resolved description of thermal transport in…
Heat transport at nanoscales in semiconductors is investigated with a statistical method. The Boltzmann Transport Equation (BTE) which characterize phonons motion and interaction within the crystal lattice has been simulated with a Monte…
Ab-initio electron - liquid phase xenon fully differential cross-sections for electrons scattering in liquid xenon are developed from a solution of the Dirac-Fock scattering equations, using a recently developed framework [1] which…
Electrons are the carriers of heat and electricity in materials, and exhibit abundant transport phenomena such as ballistic, diffusive, and hydrodynamic behaviors in systems with different sizes. The electron Boltzmann transport equation…
We introduce a model for charge and heat transport based on the Landauer-Buttiker scattering approach. The system consists of a chain of $N$ quantum dots, each of them being coupled to a particle reservoir. Additionally, the left and right…
In this work we exploit the integrability of the two-lead Anderson model to compute transport properties of a quantum dot, in and out of equilibrium. Our method combines the properties of integrable scattering together with a…
We use the Boltzmann transport theory in the relaxation time approximation to describe the thermal transport of spin waves in a ferromagnet. By treating spin waves as magnon excitations we are able to compute analytically and numerically…
The theory for electron transport in simple liquids developed by Cohen and Lekner is extended to simple liquid mixtures. The focus is on developing benchmark models for binary mixtures of hard-spheres, using the Percus-Yevick model to…
We propose a Schr\"odinger equation of arbitrary order for modeling charge transport in semiconductors operating in the ballistic regime. This formulation incorporates non-parabolic effects through the Kane dispersion relation, thereby…