For several decades, thermoelectric advancements have largely relied on the reduction of
lattice thermal conductivity (κL). According to the Boltzmann transport theory of phonons, κL …

During the last two decades, we have witnessed great progress in research on
thermoelectrics. There are two primary focuses. One is the fundamental understanding of …

Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the
periodicity of crystals allows for the excitation of propagating vibrational waves that carry …

The lattice vibrations (phonon modes) of crystals underpin a large number of material
properties. The harmonic phonon spectrum of a solid is the simplest description of its …

The coupling of lattice dynamics and phonon transport methodologies with density
functional theory has become a powerful tool for calculating lattice thermal conductivity (κ) …

Enhanced thermoelectric performance is restricted greatly by the interaction of various
transport parameters, and this bottleneck urgently requires a solution. In this paper, first …

The knowledge of the vibrational properties of a material is of key importance to understand
physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity …

The lead-free halide double perovskite class of materials offers a promising venue for
resolving issues related to toxicity of Pb and long-term stability of the lead-containing halide …

We perform a first-principles study of lattice thermal transport in PbTe by explicitly
considering anharmonicity up to 4th order. To determine the temperature-dependent lattice …

Since their discovery around a century ago, multi-functional half-Heusler semiconductors
have been studied extensively as three-component systems (nominal formula XYZ) with …