相关论文: Common errors in BoltzTraP-based calculations

The origin of anomalous resistivity peak and accompanied sign reversal of Hall resistivity of ZrTe$_5$ has been under debate for a long time. Although various theoretical models have been proposed to account for these intriguing transport…

Realistic thermoelectric modeling and simulation tools are needed to explain the experiments and for device design. In this paper, we present a simple computational technique to make use of rigorous band structure calculations in…

Thermoelectric technology is an alternate way to efficiently utilize the energy by converting waste heat into electricity. Thermoelectric requires material with low thermal conductivity to improves its thermoelectric performance. In this…

The effective transport coefficients and figure of merit ZT for anisotropic systems are derived from a macroscopic formalism. The full tensorial structure of the transport coefficients and the effect of the sample boundaries are included.…

Ternary intermetallic half-Heusler (HH) compounds (XYZ) with 18 valence electron count viz. ZrCoSb, ZrNiSn, and ZrPdSn, have revealed promising thermoelectric properties. Exemplarily, it has been experimentally observed that a slight change…

We display an interesting sum rule for the dynamical thermal conductivity for many standard models of condensed matter in terms of the expectation of a thermal operator. We present the thermal operator for several model systems of current…

The lattice thermal conductivity of the candidate thermoelectric material Mg$_3$Sb$_2$ is studied from first principles, with the inclusion of anharmonic, isotope, and boundary scattering processes, and via an accurate solution of the…

Calculations of heat transport in crystalline materials have recently become mainstream, thanks to machine-learned interatomic potentials that allow for significant computational cost reductions while maintaining the accuracy of…

Although the Boltzmann transport equation (BTE) has been exploited to investigate non-diffusive phonon transport for decades, due to the challenges of solving this integro-differential equation, most standard techniques for thermal…

We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…

The electronic structure and thermopower ($\alpha$) behavior of LaFeO$_{3}$ compound were investigated by combining the ab-initio electronic structures and Boltzmann transport calculations. LSDA plus Hubbard U (U = 5 eV) calculation on…

We investigate the thermoelectric properties of CaAl$_2$Si$_2$-type Zintl phase compounds $AB_2X_2$ ($A$ = Mg, Ca, Sr, Ba, $B$ = Mg, Zn, Cd, and $X$ = P, As, Sb) using first principles band calculations within the Boltzmann transport theory…

We calculate thermal transport in the Falicov-Kimball model on an infinite-coordination-number Bethe lattice. We perform numerical calculations of the thermoelectric characteristics and concentrate on finding materials parameters for which…

The electronic and transport properties of the half-Heusler compound LaPtSb are investigated by performing first-principles calculations combined with semi-classical Boltzmann theory and deformation potential theory. Compared with many…

We perform first-principles electron-phonon interaction (EPI) calculations based on many-body perturbation theory to study the temperature-dependent band-gap and charge-carrier transport properties for Mg$_{2}$Si and Ca$_{2}$Si using the…

Thermoelectric semiconducting materials are often evaluated by their figure-of-merit, zT. However, by using zT as the metric for showing improvements, it is not immediately clear whether the improvement is from an enhancement of the…

We study the thermoelectric effect of two-dimensional metals on a square lattice within semiclassical Boltzmann transport theory with particular focus on electron-electron scattering. We compute the electrical conductivity and the Seebeck…

The thermal conductivity of a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with…

In recent years, there is an increasing interest in transport phenomena that are fundamentally linked to the presence of multiple bands. In this thesis, we develop, discuss, and apply a theory of the electrical conductivity that includes…

Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…