Related papers: SeeBand: A highly efficient, interactive tool for …
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…
We propose a simple theoretical model referred to as the {\it two-band model} to realize both a large Seebeck coefficient and high electrical conductivity, resulting in a high thermoelectric (TE) power factor ($PF$). Using the…
We investigate optimal band structures in band-converged systems to achieve high zT using numerical calculations based on a virtual spectral conductivity model. We consider a two parabolic band system, in which multiple band parameters can…
The electronic transport properties of heavy-fermion systems were calculated based on a semiphenomenological approach to the lattice non-crossing approximation in the limit of infinite local correlations augmented by crystal-field effects.…
We study the electronic structure and thermoelectric properties of recently synthesized CoAsSb. The calculated bandgap becomes more accurate for increasingly-complex electronic structure methods: generalized gradient approximation, hybrid…
We investigate basic properties of the thermopower (Seebeck coefficient) of phase-coherent conductors under the influence of dephasing and inelastic processes. Transport across the system is caused by a voltage bias or a thermal gradient…
The Boltzmann transport equation (BTE) with electron-phonon (e-ph) interactions computed from first principles is widely used to study electronic transport and nonequilibrium dynamics in materials. Calculating the e-ph collision integral is…
The investigation of the electronic properties of semiconductors is inherently challenging due to the ensemble averaging of fundamentals to transport measurements (i.e., resistivity, Hall, and Seebeck coefficient measurements). Here, we…
Nanoscience offers a unique opportunity to design modern materials from the bottom up, via low-cost, solution processed assembly of nanoscale building blocks. These systems promise electronic band structure engineering using not only the…
In this paper we present the resistivity, the Seebeck effect, and the thermal conductivity measurements on a MgB2 sintered sample. Such transport properties highlight the role of the junctions between the grains to a different extent. In…
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…
Optical and transport properties of materials depend heavily upon features of electronic band structures in proximity to energy extrema in the Brillouin zone (BZ). Such features are generally described in terms of multi-dimensional…
Semiclassical methods are extremely valuable in the study of transport and thermodynamical properties of ballistic microstructures. By expressing the conductance in terms of classical trajectories, we demonstrate that quantum interference…
With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not…
Temperature-dependent transport data, including diffusion coefficients and ionic conductivities, are routinely analysed by fitting empirical models such as the Arrhenius equation. These fitted models yield parameters such as the activation…
The discovery of Heusler alloys has revolutionized the research field of intermetallics due to the ease with which one can derive potential candidates for multifunctional applications. During recent years, many half Heusler alloys have been…
We devise a methodology for charge, heat, and entropy transport driven by carriers with finite lifetimes. Combining numerical simulations with analytical expressions for low temperatures, we establish a comprehensive and thermodynamically…
Interband effects such as coherence/tunneling have recently been shown to give an important contribution to the charge and heat transport properties under certain conditions. These can be captured by adding corrective terms to the…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…