Two different heat-transport mechanisms are discussed in solids. In crystals, heat carriers
propagate and scatter particlelike as described by Peierls's formulation of the Boltzmann …

Predicting the thermal conductivity of glasses from first principles has hitherto been a very
complex problem. The established Allen-Feldman and Green-Kubo approaches employ …

Intrinsically low lattice thermal conductivity κ L in halide perovskites is of great interest for
energy conversion applications. Here, based on first-principles calculations, we …

Amorphous silica (a-SiO 2) is a foundational disordered material for which the thermal
transport properties are important for various applications. To accurately model the …

Controlling thermal transport in insulators and semiconductors is crucial for many
technological fields such as thermoelectrics and thermal insulation, for which a low thermal …

Skutterudites are crystals with a cagelike structure that can be augmented with filler atoms
(“rattlers”), usually leading to a reduction in thermal conductivity that can be exploited for …

We show that vertex corrections to the quasiharmonic Green-Kubo theory of heat transport in
insulators naturally lead to a generalization of the expression for the conductivity that could …

The phonon thermal conductivity and mean-free-path (MFP) spectrum of high-temperature
phase SnSe (β-SnSe) are studied using the Boltzmann transport equation and ab initio …

The discovery of compounds with low thermal conductivity and the understanding of their
microscopic mechanisms are of great challenges and scientific significance. Herein, we …

Advances in machine learning have led to the development of foundation models for
atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces …