Related papers: Common errors in BoltzTraP-based calculations
Recently, $\mathrm{BaSn_2}$ is predicted to be a strong topological insulator by the first-principle calculations. It is well known that topological insulator has a close connection to thermoelectric material, such as $\mathrm{Bi_2Te_3}$…
We present a first-principles theoretical approach for evaluating the lattice thermal conductivity based on the exact solution of the Boltzmann transport equation. We use the variational principle and the conjugate gradient scheme, which…
We apply the generalized Boltzmann theory to describe thermoelectric transport properties of monolayer phosphorene in the presence of short- and long-range charged impurity interactions. First, we propose a low-energy Hamiltonian to explore…
Here, we have investigated the thermoelectric properties of FeMnScGa alloy by combined use of full potential linearized augmented plane-wave (FP-LAPW) method and Boltzmann transport theory implemented in Wien2K and BoltzTraP code,…
In a previous paper (Paper I) we developed a technique for exactly solving the linearized Boltzmann equation for the electrical and thermal transport coefficients in metals in the low-temperature limit. Here we adapt this technique to…
Thermoelectric transport in strongly spin-orbit coupled two-dimensional Rashba system is studied using the exact solution of the linearized Boltzmann equation. Some unusual transport behaviors are revealed. We show that the electrical…
In this paper, a multiple-relaxation-time lattice Boltzmann model with an off-diagonal collision matrix was adopted to predict the effective thermal conductivities of the anisotropic heterogeneous materials whose components are also…
We investigate the electronic transport coefficients in unconventional superconductors at low temperatures, where charge and heat transport are dominated by electron scattering from random lattice defects. We discuss the features of the…
We study thermal transport in a one-dimensional (1d) interacting electron gas, employing the Luttinger liquid model. Both thermal conductance and thermopower are analyzed for a pure 1d gas and with impurities. The universal ratio of…
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,…
Nonreciprocal transport phenomena indicate that the forward and backward flows differ, and are attributed to broken inversion symmetry. In this paper, we study the nonreciprocity of a thermal and thermoelectric transport of electronic…
The electron-electron interaction corrections to the transport coefficients are calculated for a two-dimensional disordered metal in a parallel magnetic field via the quantum kinetic equation approach. For the thermal transport, three…
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…
Current phonon transport theory based on ground-state calculations has been successful in predicting thermal conductivity at room and medium temperatures but may misrepresent behavior at high temperatures. In this work, we predict the…
BoltzTraP2 is a software package for calculating a smoothed Fourier expression of periodic functions and the Onsager transport coefficients for extended systems using the linearized Boltzmann transport equation. It uses only the band and…
The electronic and transport properties of (10, 0) single-walled carbon nanotube are studied by performing the first-principles calculations and semi-classical Boltzmann theory. It is found that the (10, 0) tube exhibits considerably large…
The electronic structure and thermoelectric properties of are studied by the first principles and the semiclassical BoltzTrap theory.
Using first-principles method and Boltzmann theory, we provide an accurate prediction of the electronic band structure and thermoelectric transport properties of alpha-MgAgSb. Our calculations demonstrate that only when an appropriate…
The thermoelectric transport properties of $\text{Bi}_2\text{Te}_3/\text{Sb}_2\text{Te}_3$superlattices are analyzed on the basis of first-principles calculations and semi-classical Boltzmann theory. The anisotropy of the thermoelectric…
The ac Harman method has been used for the direct estimation of dimensionless thermoelectric figure of merit (zT) through ac/dc resistance measurements. However, accurate zT estimation with a four-probe configuration is difficult owing to…