Related papers: Predicting Coupled Electron and Phonon Transport U…
In this paper we present predictions for thermodynamic and transport properties of a BCS Bose-Einstein crossover theory, below Tc, which theory satisfies the reasonable constraints that it yield (i) the Leggett ground state and (ii) BCS…
We combine first-principles calculations and Boltzmann transport theory to study the electrical transport properties of intermetallic compound YbAl3. To accurately predict the electronic relaxation time, we use the density functional…
The wide band gap semiconductor \b{eta}-Ga2O3 shows promise for applications in high-power and high-temperature electronics. The phonons of \b{eta}-Ga2O3 play a crucial role in determining its important material characteristics for these…
The shandite family of solids, with hexagonal structure and composition A3M2X2 (A = Ni,Co,Rh,Pd; M = Pb,In,Sn,Tl; X = S,Se), has attracted recent research attention due to promising applications as thermoelectric materials. Herein we…
We have studied theoretically the Kondo effect in the quantum dot(QD) within the whole range of temperature by using the equation-of-motion(EOM) technique based on the non-equilibrium Green function formalism. We have taken the finiteness…
In complex oxides, charge carriers often couple strongly with lattice vibrations to form polarons-entangled electron-phonon quasiparticles whose transport properties remain difficult to characterize. Experimental access to intrinsic…
We compute the transient dynamics of phonons in contact with high energy "hot" charge carriers in 12 polar and non-polar semiconductors, using a first-principles Boltzmann transport framework. For most materials, we find that the decay in…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
Heterogeneous computing environments combining CPU and GPU resources provide a great boost to large-scale scientific computing applications. Code generation utilities that partition the work into CPU and GPU tasks while considering data…
We present BTE-Barna (Boltzmann Transport Equation - Beyond the Rta for NAnosystems), a software package that extends the Monte Carlo (MC) module of the almaBTE solver of the Peierls-Boltzmann transport equation for phonons (PBTE) to work…
In previous work we provided the explicit form of the nonlinear PDEs, subjected to the appropriate boundary conditions, which have to be satisfied by transport coefficients for systems out of Onsager's region. Since the proposed PDEs are…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
The paper considers a coupled system of linear Boltzmann transport equations (BTE), and its Continuous Slowing Down Approximation (CSDA). This system can be used to model the relevant transport of particles used e.g. in dose calculation in…
Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is relatively well understood for inorganic materials, but much less so for organic semiconductors (OSs). These materials present a challenge because…
We report the inclusion of phonon scattering to our recently established numerical package QmeQ for transport in quantum dot systems. This enables straightforward calculations for a large variety of devices. As examples we show (i)…
The high-pressure and high-temperature thermodynamic properties of iridium are studied using density functional theory in combination with the quasi-harmonic approximation, where both the contributions to the free energy of phonons and of…
After the seminal work of R. Landauer in 1957 relating the electrical resistance of a conductor to its scattering properties, much progress has been made in our ability to predict the performance of electron devices in the DC (stationary)…
Nanostructured materials enable high thermal transport tunability, holding promises for thermal management and heat harvesting applications. Predicting the effect that nanostructuring has on thermal conductivity requires models, such as the…
The advent of pump-probe spectroscopy techniques paved the way to the exploration of the ultrafast dynamics of electrons and phonons in crystalline solids. Following photo-absorption of a pump pulse and the initial electronic…
The equation of motion method (EOM) is one of the approximations to calculate transport coefficients of interacting electron systems. The method is known to be useful to examine high-temperature properties. However, sometimes a naive…