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In comparison to simpler data such as chemical formulas and lattice structures, electronic band structure data provide a more fundamental and intuitive insight into superconducting phenomena. In this work, we generate superconductor's…

The electronic and phonon transport properties of quaternary tetradymite BiSbSeTe2 are investigated using first-principles approach and Boltzmann transport theory. Unlike the binary counterpart Bi2Te3, we obtain a pair of Rashba splitting…

Thermoelectric films and periodic structures have particularly intriguing electrical and thermal transport features due to their low dimensionality. As a result, they have piqued the attention of researchers from across the spectrum of…

Motivated by the increasing number of systems featuring multiple bands at low energy, we address the Boltzmann approach to transport in a multiband weakly disordered noninteracting crystal subject to a small electric field. In general, the…

Thermal transport in complex solids is governed by local structure, defects, and anisotropy, yet most continuum models still rely on oversimplified, homogenized conductivities. Here, we bridge atomistic and continuum descriptions by…

The effects of electronic correlations and orbital degeneracy on thermoelectric properties are studied within the context of multi-orbital Hubbard models on different lattices. We use dynamical mean field theory with iterative perturbation…

Tree-based regression and classification has become a standard tool in modern data science. Bayesian Additive Regression Trees (BART) has in particular gained wide popularity due its flexibility in dealing with interactions and non-linear…

We theoretically consider the spin Seebeck effect, the charge Seebeck coefficient, and the thermoelectric figure of merit in superconducting hybrid structures including either magnetic textures or intrinsic spin-orbit coupling. We…

The InSb/CdTe heterojunction structure, characterized by low effective mass and high electron mobility, exhibits interfacial energy band bending, leading to the Rashba spin-orbit coupling effect and nonreciprocal transport, which makes its…

Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…

After almost half a century since the work of Anderson [Phys. Rev. {\bf 109}, 1492 (1958)], at present there is no well established theoretical framework for understanding the dynamics of interacting particles in the presence of disorder.…

This article is a review o over theory of superconductivity, which is constructed for systems with two overlapping energy bands at the Fermi surface and with arbitrary charge carrier density.There is taken into account all possible kinds of…

The alloys with 8/18/24 valence electron count (VEC) are promising candidates for efficient energy conversion and refrigeration applications at low as well as high temperatures. The full potential linearized augmented plane wave method as…

Achieving high thermoelectric performance requires efficient manipulation of thermal conductivity and a fundamental understanding of the microscopic mechanisms of phonon transport in crystalline solids. One of the major challenges in…

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…

Using the \emph{ab initio} evolutionary algorithm (implemented in USPEX) and electronic structure calculations we investigate the properties of a new thermoelectric material FeSbAs, which is a material analog of the enigmatic thermoelectric…

The fundamental properties of molecules bridge experiment and theory. Transport properties (diffusion, thermal diffusion, thermal conductivity and viscosity) of binary mixtures are measurable in experiments, and well-defined in theory, but…

A study of the transport coefficients of a system of elastic hard disks, based on the use of Helfand-Einstein expressions is reported. The self-diffusion, the viscosity, and the heat conductivity are examined with averaging techniques…

The electronic properties of devices based on two-dimensional materials are significantly influenced by interactions with substrate and electrode materials. Here, we use photoemission electron microscopy to investigate the real- and…

We have measured the resistivity and the Seebeck coefficient of a MgB2 sintered sample. The temperature dependence of resistivity is fitted well by a generalized Bloch-Gruneisen equation with a Debye temperature of 1050 K. The Seebeck…