相关论文: Common errors in BoltzTraP-based calculations

Boltzmann transport theory, the standard framework for predicting thermal conductivity, assumes that every vibrational mode eventually scatters, acquiring a finite lifetime that yields a convergent, length-independent thermal conductivity:…

Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…

We consider the conductivity tensor for composite fermions in a close to half-filled Landau band in the temperature regime where the scattering off the potential and the trapped gauge field of random impurities dominates. The Boltzmann…

The best thermoelectric materials are believed to be heavily doped semiconductors. The presence of a bandgap is assumed to be essential to achieve large thermoelectric power factor and figure of merit. In this work, we study HgTe as an…

Critical thermoelectric parameters including Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit ZT of one-dimensional coaxial Bi2Te3/Sb2Te3 nanocomposite were modeled by following the single carrier…

Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…

High precision measurements of the Cosmic Microwave Background (CMB) anisotropies, as can be expected from the Planck satellite, will require high-accuracy theoretical predictions as well. One possible source of theoretical uncertainty is…

We develop the quantum Boltzman equation approach for the Kondo breakdown quantum critical point, involved with two bands for conduction electrons and localized fermions. Particularly, the role of vertex corrections in transport is…

The realization of single-molecule thermal conductance measurements has driven the need for theoretical tools to describe conduction processes that occur over atomistic length scales. In macroscale systems, the principle that is typically…

The lattice thermal conductivity ($\kappa_{\ell}$) is a key materials property in power electronics, thermal barriers, and thermoelectric devices. Identifying a wide pool of compounds with low $\kappa_{\ell}$ is particularly important in…

By using a first-principles approach, monolayer PbI$_2$ is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different…

Layered Zintl compounds exhibit significant tunability of thermoelectric (TE) parameters facilitated by their multiple elemental combinations and flexibility in stacking order within the layers. In this work, the effect of stacking order on…

Electronic transport in narrow gap semiconductors is characterized by spontaneous vertical transitions between carriers in the valence and conduction bands, a phenomenon also known as Zener tunneling. However, this effect is not captured by…

We calculate the lattice thermal conductivity ($\kappa$) for cubic (zinc-blende) and hexagonal (wurtzite) phases for 8 semiconductors using $\textit{ab initio}$ calculations and solving the Phonon Boltzmann Transport Equation, explaining…

We present a microscopic approach to the calculations of thermal conductivity in unconventional superconductors for a wide range of temperatures and magnetic fields. Our work employs the non-equilibrium Keldysh formulation of the…

Using first-principles density functional perturbation theory based calculations of length-dependent lattice thermal conductivity (\k{appa} L ) and using our previously calculated results (Phys Rev B 95 085435 (2017)) of electrical…

Predicting nanoscale thermal transport in dielectrics requires models, such as the Boltzmann transport equation (BTE), that account for phonon boundary scattering in structures with complex geometries. Although the BTE has been validated…

In order to improve the thermoelectric performance of TiCoSb we have substituted 50% of Ti equally with Zr and Hf at Ti site and Sb with Sn and Se equally at Sb site. The electronic structure of Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 is investigated…

The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…

Materials that possess low density, low thermal conductivity, and high stiffness are desirable for engineering applications, but most materials cannot realize these properties simultaneously due to the coupling between them. Nanotrusses,…