Related papers: Heat transport in superionic materials via machine…
Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity in anharmonic or complex materials from first principles. In this work, we present a detailed account of their practical…
We introduce a novel approach to model heat transport in solids, based on the Green-Kubo theory of linear response. It naturally bridges the Boltzmann kinetic approach in crystals and the Allen-Feldman model in glasses, leveraging…
Using molecular dynamics (MD) with classical interaction potentials we present calculations of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of…
We present the temperature dependence of the thermal conductivity kappa(T) of the unconventional superconductor Sr_2RuO_4 down to low temperatures (100 mK). In T -> 0 K limit we found a finite residual term in kappa/T, providing clear…
We study the thermal transport properties of three CaF$_{2}$ polymorphs up to a pressure of 30 GPa using first-principle calculations and an interatomic potential based on machine learning. The lattice thermal conductivity $\kappa$ is…
We present a study on the transport and materials properties of aluminum spanning from ambient to warm dense matter conditions using a machine-learned interatomic potential (ML-IAP). Prior research has utilized ML-IAPs to simulate phenomena…
The fascinating electronic properties of the family of layered organic molecular crystals kappa-(BEDT-TTF)2X where X is an anion (e.g., X=I3, Cu[N(CN)2]Br, Cu(SCN)2) are reviewed. These materials are particularly interesting because of…
We investigate the behavior of heat conduction in two-dimensional (2D) electron gases without and with a magnetic field. We perform simulations with the Multi-Particle-Collision approach, suitably adapted to account for the Lorenz force…
Quantum simulation methods based on density-functional theory are currently deemed unfit to cope with atomic heat transport within the Green-Kubo formalism, because quantum-mechanical energy densities and currents are inherently ill-defined…
Thermal transport properties of the FPU $\beta$ model with a quadratic pinning term are investigated for various couplings and temperatures. In particular, the size dependence of the thermal conductivity, $\kappa\propto L^\alpha$, is…
We present a selective overview of the current state of our knowledge (more precisely of ourignorance) regarding the derivation of Fourier's Law, ${\bf J}(\br) =-\kappa {\bf \nabla}T(\br)$; ${\bf J}$ the heat flux, $T$ the temperature and…
We study the electronic thermal conductivity $\kappa_\textrm{el}$ and the thermal diffusion constant $D_\textrm{Q,el}$ in the square lattice Hubbard model using the finite-temperature Lanczos method. We exploit the Nernst-Einstein relation…
The lattice thermal conductivity (LTC) of Ga$_2$O$_3$ is an important property due to the challenge in the thermal management of high-power devices. We develop machine-learned neuroevolution potentials for single-crystalline…
Fundamental conservation laws predict ballistic, i.e., dissipationless transport behaviour in one-dimensional quantum magnets. Experimental evidence, however, for such anomalous transport has been lacking ever since. Here we provide…
Nontrivial bulk topological invariants of quantum materials can leave their signatures on charge, thermal and spin transports. In two dimensions, their imprints can be experimentally measured from well-developed multiterminal Hall bar…
Molecular dynamics (MD) simulations are used to calculate transport coefficients in a two-component plasma interacting through a repulsive Coulomb potential. The thermal conductivity, electrical conductivity, electrothermal coefficient,…
The heat conductivity kappa(T) of integrable models, like the one-dimensional spin-1/2 nearest-neighbor Heisenberg model, is infinite even at finite temperatures as a consequence of the conservation laws associated with integrability. Small…
We demonstrate an ab-initio predictive approach to computing the thermal conductivity ($\kappa$) of InAs/GaAs superlattices (SLs) of varying period, thickness, and composition. Our new experimental results illustrate how this method can…
Lithium superionic conductors (LSCs) are of major importance as solid electrolytes for next-generation all-solid-state lithium-ion batteries. While $ab$ $initio$ molecular dynamics have been extensively applied to study these materials,…
Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…