相关论文: Common errors in BoltzTraP-based calculations
The conductance and thermoelectric power (TEP) of graphene is simultaneously measured using microfabricated heater and thermometer electrodes. The sign of the TEP changes across the charge neutrality point as the majority carrier density…
We study the thermal transport properties of several quantum spin chains and ladders. We find indications for a diverging thermal conductivity at finite temperatures for the models examined. The temperature at which the non-diverging…
The last decade has witnessed an impressive progress in the theoretical understanding of transport properties of clean, one-dimensional quantum lattice systems. Many physically relevant models in one dimension are Bethe-ansatz integrable,…
The magneto-thermal conductivity kappa is calculated for the vortex state of UPd_2Al_3 by assuming horizontal gap nodes. The Green's function method we employed takes into account the effects of supercurrent flow and Andreev scattering on…
The thermoelectric properties of distorted bismuth (110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons. To accurately predict the electronic and…
The electronic and transport properties of CuInTe2 chalcopyrite are investigated using density functional calculations combined with Boltzmann theory. The band gap predicted from hybrid functional is 0.92 eV, which agrees well with…
By employing a Boltzmann transport equation and using an energy and size dependent relaxation time ($\tau$) approximation (RTA), we evaluate self-consistently the thermoelectric figure-of-merit $ZT$ of a quantum wire with rectangular…
The Wiedemann-Franz (WF) law dictates a universal ratio between thermal and electrical conductivities, is widely obeyed by Fermi liquid systems. Here, we identify a fundamental yet often overlooked, thermodynamic mechanism for the violation…
Thermal conductivity in dielectric crystals is the result of the relaxation of lattice vibrations described by the phonon Boltzmann transport equation. Remarkably, an exact microscopic definition of the heat carriers and their relaxation…
The electronic structures of TixZrx/2CoPbxTex, TixZrx/2Hfx/2CoPbxTex (x = 0.5), and the parent compound TiCoSb were investigated using the full potential linearized augmented plane wave method. The thermoelectric transport properties of…
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…
Band convergence is considered a clear benefit to thermoelectric performance because it increases the charge carrier concentration for a given Fermi level, which typically enhances charge conductivity while preserving the Seebeck…
The theory of error-correcting codes is concerned with constructing codes that optimize simultaneously transmission rate and relative minimum distance. These conflicting requirements determine an asymptotic bound, which is a continuous…
We calculate the temperature dependence of the transport properties of heavy-fermion systems such as resistivity, optical conductivity, thermoelectric power, the electronic part of the thermal conductivity, and the "figure of merit." The…
On the quest for efficient thermoelectrics, semiconducting behavior is a targeted property. Yet, this is often difficult to achieve due to the complex interplay between electronic structure, temperature, and disorder. We find this to be the…
We study thermal conductivity for one-dimensional electronic fluid. The many-body Hilbert space is partitioned into bosonic and fermionic sectors that carry the thermal current in parallel. For times shorter than bosonic Umklapp time, the…
Two-dimensional layered materials have attracted tremendous attentions due to their extraordinary physical and chemical properties. Using first-principles calculations and Boltzmann transport theory, we give an accurate prediction of the…
Multiband models with hot spots are of current interest partly because of their relevance for the iron-based superconductors. In these materials, the momentum-dependent scattering off spin fluctuations and the ellipticity of the electron…
Electronic transport in the $\alpha-\mathcal{T}_3$ model of pseudospin-1 fermions with a finite gap is studied within the semiclassical Boltzmann approximation. We show that coupling of the orbital magnetic moment to the external magnetic…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…