相关论文: Common errors in BoltzTraP-based calculations
We calculate the lattice-driven in-plane $(\kappa_{\parallel})$ and out-of-plane $(\kappa_{\perp})$ thermal conductivities of Bi$_2$Se$_3$ bulk, and of films of different thicknesses, using the Boltzmann equation with phonon scattering…
We performed Boltzmann transport calculation to obtain the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and thermoelectric figure of merit (ZT) for Dirac systems. We found an enhancement of ZT due to the…
Topological materials are often associated with exceptional thermoelectric properties. Orthorhombic BaMnSb2 is a topological semimetal consisting of alternating layers of Ba, Sb, and MnSb. A recent experiment demonstrates that BaMnSb2 has a…
We present a comprehensive Fermi-liquid description for thermoelectric transport and current noise, applicable to multilevel quantum dots (QD) and magnetic alloys (MA) without electron-hole or time-reversal symmetry. Our formulation for the…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
Using the semiclassical Boltzmann transport theory, we analytically consider dc charge transport in gapless electron-hole (both chiral and non-chiral) systems in the presence of resistive scattering due to static disorder arising from…
Motivated by the recently observed failure of the kinetic theory for the bulk viscosity, we in turn revisit the shear viscosity and the thermal conductivity of two-component fermions with a zero-range interaction both in two and three…
We use the Boltzmann transport theory in the relaxation time approximation to describe the thermal transport of spin waves in a ferromagnet. By treating spin waves as magnon excitations we are able to compute analytically and numerically…
Metals have high electronic conductivities, but very low Seebeck coefficients, which traditionally make them unsuitable for thermoelectric materials. Recent studies, however, showed that metals can deliver ultra-high thermoelectric power…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…
First-principles calculations of thermal transport in homogeneous materials have reached remarkable predicting power. Modeling deterministically phonon transport in nanostructures, however, poses novel challenges; notably, it entails…
Lattice thermal conductivities (LTCs) of \alpha-, \beta-, and \gamma-Si$_3$N$_4$ single crystals are investigated from ab initio anharmonic lattice dynamics, within the single-mode relaxation-time approximation of the linearized phonon…
As is well known, Paul Drude put forward the very first quantitative theory of electrical conduction in metals in 1900. He could successfully account for the Wiedemann-Franz law which states that the ratio of thermal to electrical…
Using a semiclassical Boltzmann transport equation (BTE) approach, we derive analytical expressions for electric and thermoelectric transport coefficients of graphene in the presence and absence of a magnetic field. Scattering due to…
Phosphorene has attracted tremendous interest recently due to its intriguing electronic properties. However, the thermal transport properties of phosphorene, especially for its allotropes, are still not well-understood. In this work, we…
We obtain the Kubo formula for the electronic thermal conductivity kappa(T) of a granular metal array at low temperatures for the Ambegaokar-Eckern-Schoen (AES) model and study the kinetic and potential contributions in the diamagnetic…
Thermoelectric (TE) devices have been attracting increasing attention because of their ability to convert heat directly to electricity. To date, improving the TE figure of merit remains the key challenge. The advent of the topological…
Solving Peierls-Boltzmann transport equation with interatomic force constants (IFCs) from first-principles calculations has been a widely used method for predicting lattice thermal conductivity of three-dimensional materials. With the…
The Seebeck coefficient and electrical conductivity are two critical quantities to optimize simultaneously in designing thermoelectric materials, and they are determined by the dynamics of carrier scattering. We uncover a new regime where…
In this work, we have investigated the electronic structure and thermoelectric properties of quaternary heusler alloy, FeRuTiSi, using first principle DFT tools implemented in WIEN2k and BoltzTraP code. Electronic structure calculations…