相关论文: Thermal conductivity of Li$_3$PS$_4$ solid electro…

Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…

This report reviews recent progress in computing Kubo formulas for general interacting Hamiltonians. The aim is to calculate electric and thermal magneto-conductivities in strong scattering regimes where Boltzmann equation and Hall…

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…

Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…

The closely related Green-Kubo and Helfand moment approaches are applied to obtain the thermal conductivity tensor of $\beta$-1,3,5,7-tetranitro-1,3,5,7-tetrazoctane ($\beta$-HMX) at $T=300$ K and $P=1$ atm from equilibrium molecular…

In the past few years, the theory of thermal transport in amorphous solids has been substantially extended beyond the Allen-Feldman model. The resulting formulation, based on the Green-Kubo linear response or the Wigner-transport equation,…

The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…

We study the transport properties of a large class of locally confined Hamiltonian systems, in which neighboring particles interact through hard core elastic collisions. When these collisions become rare and the systems large, we derive a…

Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…

Recent results on theoretical studies of heat conduction in low-dimensional systems are presented. These studies are on simple, yet nontrivial, models. Most of these are classical systems, but some quantum-mechanical work is also reported.…

We introduce a $d$-dimensional system of charged harmonic oscillators in a magnetic field perturbed by a stochastic dynamics which conserves energy but not momentum. We study the thermal conductivity via the Green-Kubo formula, focusing on…

Equilibrium molecular dynamics (EMD) simulations along with the Green-Kubo formula have been widely used to calculate lattice thermal conductivities. Previous studies, however, focused primarily on the calculated thermal conductivities,…

It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…

We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…

Group-VI transition metal dichalcogenides (TMDs), MoS$_2$ and MoSe$_2$, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics,…

Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to equilibrium molecular-dynamics (MD) simulations. We analyze…

The theory of transport phenomena in multicomponent electrolyte solutions is presented here through the integration of continuum mechanics, electromagnetism, and non-equilibrium thermodynamics. The governing equations of irreversible…

Quantum simulations are quickly becoming an indispensable tool for studying particle transport in correlated lattice models. One of the central topics in the study of transport is the bad-metal behavior, characterized by the direct current…

Lithium-intercalated layered transition-metal oxides, LixTMO2, brought about a paradigm change in rechargeable batteries in recent decades and show promise for use in memristors, a type of device for future neural computing and on-chip…

We calculate thermal transport in the Falicov-Kimball model on an infinite-coordination-number Bethe lattice. We perform numerical calculations of the thermoelectric characteristics and concentrate on finding materials parameters for which…