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 …

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

Most of the best known SnTe‐based materials exhibit an attractive thermoelectric figure of
merit (zT) only at the high‐temperature regime, but their performance at the low‐mid …

Crystals are a state of matter characterized by periodic order. Yet, crystalline materials can
harbour disorder in many guises, such as non-repeating variations in composition, atom …

PbTe crystals have a soft transverse optical phonon mode in the terahertz frequency range,
which is known to efficiently decay into heat-carrying acoustic phonons, resulting in …

The elastic behavior of a material can be a powerful tool to decipher thermal transport. In
thermoelectrics, measuring the elastic moduli—directly tied to sound velocity—is critical to …

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 …