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Using the Kondo lattice model with classical spins in infinite dimension, conductivity in the perovskite-type $3d$ transition-metal oxide (La,Sr)MnO$_3$ is theoretically studied. Green's functions as well as spontaneous magnetization are…
The glassy thermal conductivities observed in crystalline inorganic perovskites such as Cs$_3$Bi$_2$I$_6$Cl$_3$ is perplexing and lacking theoretical explanations. Here, we first experimentally measure such its thermal transport behavior…
Thermal conductivity of a model glass-forming system in the liquid and glass states is studied using extensive numerical simulations. We show that near the glass transition temperture, where the structural relaxation time becomes very long,…
The finding that electronic conductance across ultra-thin protein films between metallic electrodes remains nearly constant from room temperature to just a few degrees Kelvin has posed a challenge. We show that a model based on a…
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…
Solid-state batteries (SSB) are emerging as next-generation electrochemical energy storage devices. Achieving high energy density in SSB relies on solid polymer electrolytes (SPE) that are electrochemically stable against both lithium metal…
We present a study of the phononic thermal conductivity of isotopically disordered carbon nanotubes. In particular, the behavior of the thermal conductivity as a function of the system length is investigated, using Green's function…
We present an extension of the work of D'Amato and Pastawski on electron transport in a one-dimensional conductor modeled by the tight binding lattice Hamiltonian and in which inelastic scattering is incorporated by connecting each site of…
In the presence of external off-resonance and circularly-polarized irradiation, we have derived a many-body formalism and performed a detailed numerical analysis for both the conduction and optical currents in $\alpha-\mc{T}_3$ lattices.…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu$_{12}$Sb$_4$S$_{13}$, in its high-temperature phase. We show how this complex compound can be seen as the outcome of an ordered…
The calculations of thermal conductivity requires to know anharmonic properties of the crystal. For this purpose a non-perturbative anharmonic theory is applied, which do not make use of the potential energy expansion over atomic…
Many physical properties of metals can be understood in terms of the free electron model, as proven by the Wiedemann-Franz law. According to this model, electronic thermal conductivity ($\kappa_{el}$) can be inferred from the Boltzmann…
The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested…
The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite $\Ba\Ti\O_3$ based on data obtained from first-principles calculations within density functional theory. The…
Understanding heat transfers in fibrous materials, particularly conduction, is a major challenge due to their heterogeneous and multiscale nature, and the unknown contribution of fiber-to-fiber contacts. In most previous modeling studies,…
We study heat transport in two systems without momentum conservation: a hydrodynamic system, and a holographic system with spatially dependent, massless scalar fields. When momentum dissipates slowly, there is a well-defined, coherent…
A many-body theory of paramagnetic Kondo insulators is described, focusing specifically on single-particle dynamics, scattering rates, d.c. transport and optical conductivities. This is achieved by development of a non-perturbative local…
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…
Understanding ionic transport in halide solid electrolytes is essential for advancing next-generation solid-state batteries. This work demonstrates the effectiveness of fine-tuning the Crystal Hamiltonian Graph Network (CHGNet) universal…