Related papers: Predicting Coupled Electron and Phonon Transport U…
We demonstrate a first-principles method to study magnetotransport in materials by solving the Boltzmann transport equation (BTE) in the presence of an external magnetic field. Our approach employs ab initio electron-phonon interactions and…
We present a self-consistent many-body framework for computing phonon-limited electronic transport from first principles, incorporating both beyond-quasiparticle effects and vertex corrections. Using the recently developed first-principles…
The rate of energy transfer between electrons and phonons is investigated by a first principles framework for electron temperatures up to $T_e=50000$ K while considering the lattice at ground state. Two typical but differently complex…
Semiconductor alloys exhibit a strong dependence of effective thermal conductivity on measurement frequency. So far this quasi-ballistic behaviour has only been interpreted phenomenologically, providing limited insight into the underlying…
While using first-principles-based Boltzmann transport equation approach to predict the thermal conductivity of crystalline semiconductor materials has been a routine, the validity of the approach is seldom tested for high-temperature…
In materials with strong electron-phonon ($e$-ph) interactions, the electrons carry a phonon cloud during their motion, forming quasiparticles known as polarons. Predicting charge transport and its temperature dependence in the polaron…
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…
Exotic nondiffusive heat transfer regimes such as the second sound, where heat propagates as a damped wave at speeds comparable to those of mechanical disturbances, often occur at cryogenic temperatures (T) and nanosecond timescales in…
Electron-electron ($e$-$e$) and electron-phonon ($e$-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine…
Reliable evaluation of the lattice thermal conductivity is of importance for optimizing the figure-of-merit of thermoelectric materials. Traditionally, when deriving the phonon mediated thermal conductivity $\kappa_{ph} = \kappa -…
A complex approach phonon quantum discrete model (PQDM) was developed to describe dynamics, kinetics and statistics of phonons in carbon nanostructures with zero-chirality of both zig-zag and armchair geometry. The model allows include into…
The theory of heat transfer by electromagnetic radiation is based on the radiative transfer equation (RTE) for the radiation intensity, or equivalently on the Boltzmann transport equation (BTE) for the photon distribution. We focus in this…
The interactions between electrons and lattice vibrational modes play the key role in determining the carrier transport properties, thermoelectric performance and other physical quantities related to phonons in semiconductors. However, for…
We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…
We present a simple and efficient approximation to the electron-phonon scattering rate suitable for high-throughput screening of candidate materials for thermoelectric devices, based on electronic transport. The method is applied to…
In the ongoing search for innovative thermoelectric (TE) materials with superior TE performance globally, we aim to investigate the possible use of half-Heusler alloy CoHfSi in TE applications. We analyzed the structure stability,…
The electronic, phonon and thermoelectric transport properties of (PbTe)2 layer are systematically investigated by using first-principles pseudopotential method and Boltzmann transport equation. Our calculations demonstrate that there is a…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
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…
We present thermoelectric properties of Be$_2$C monolayer based on density functional theory and semi-classical Boltzmann transport theory. Electronic structure calculations predict this material as a semiconductor with a direct bandgap of…