Related papers: TRACK: A python code for calculating the transport…
Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is relatively well understood for inorganic materials, but much less so for organic semiconductors (OSs). These materials present a challenge because…
In this paper we describe a spatial decomposition of the thermal conductivity, what we name "site-projected thermal conductivity", a gauge of the thermal conduction activity at each site. The method is based on the Green-Kubo formula and…
Heat transport in spin-boson systems near the thermal equilibrium is systematically investigated. An asymptotically exact expression for the thermal conductance in a low-temperature regime wherein transport is described via a co-tunneling…
The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a…
We show how temperature-induced disorder can be combined in a direct way with first-principles scattering theory to study diffusive transport in real materials. Excellent (good) agreement with experiment is found for the resistivity of Cu,…
The electrical, thermal conductivity and Seebeck coefficient of the quenched, annealed and slowly cooled phases of the layer compound CuCrS2 have been reported between 15K to 300K. We also confirm the antiferromagnetic transition at 40K in…
Using the well-known Kubo formula, we evaluate magnetotransport quantities like the collisional and Hall conductivities of the $\alpha$-T$_3$ model. The collisional conductivity exhibits a series of peaks at strong magnetic field. Each of…
We study the Kondo effect in heat transport via a local two-state system. This system is described by the spin-boson Hamiltonian with Ohmic dissipation, which can be mapped onto the Kondo model with anisotropic exchange coupling. We…
The thermoelectric properties of strongly correlated quantum dots, described by a single level Anderson model coupled to conduction electron leads, is investigated using Wilson's numerical renormalization group method. We calculate the…
We show how to compute transport coefficients in gauge theories by considering the expansion of the Kubo formulas in terms of ladder diagrams in the imaginary time formalism. All summations over Matsubara frequencies are performed and the…
Reliable evaluation of the lattice thermal conductivity is of importance for optimizing the figure-of-merit of thermoelectric materials. Traditionally, when deriving the phonon mediated thermal conductivity $\kappa_{ph} = \kappa -…
We have performed both in-plane resistivity, Hall effect and specific heat measurements on the thermoelectric cobalt oxide Ca$_{3}$Co$_{4}$O$_{9}$. Four distinct transport regimes are found as a function of temperature, corresponding to a…
An exact Quantum Kinetic Monte Carlo method is proposed to calculate electron transport for 1D Fermi Hubbard model. The method is directly formulated in real time and can be applied to extract time dependent dynamics of general interacting…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We propose an extensive report on the simulation of electronic transport in 2D graphene in presence of structural defects. Amongst the large variety of such defects in sp$^2$ carbon-based materials, we focus on the Stone-Wales defect and on…
In the ongoing search for innovative thermoelectric (TE) materials with superior TE performance globally, we aim to investigate the possible use of half-Heusler alloy CoHfSi in TE applications. We analyzed the structure stability,…
Radiative cooling is an important ingredient in hydrodynamical models involving evolution of high temperature plasmas. Unfortunately, calculating an accurate cooling coefficient generally requires the solution of over a hundred differential…
Fiber tracking produces large tractography datasets that are tens of gigabytes in size consisting of millions of streamlines. Such vast amounts of data require formats that allow for efficient storage, transfer, and visualization. We…
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…
We present a comprehensive first-principles study of the ballistic transport properties of low dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in presence of defects. A novel approach is introduced…