Point defects exist widely in engineering materials and are known to scatter vibrational
modes, resulting in reduction in thermal conductivity. The Klemens description of point …

Phonon plays essential roles in dynamical behaviors and thermal properties, which are
central topics in fundamental issues of materials science. The importance of first principles …

ABSTRACT Coupling of the Peierls-Boltzmann equation with density functional theory
paved the way for predictive thermal materials discovery and a variety of new physical …

Aluminum nitride (AlN) plays a key role in modern power electronics and deep-ultraviolet
photonics, where an understanding of its thermal properties is essential. Here, we measure …

The lattice thermal expansion and conductivity in bulk Mo and W-based transition metal
dichalcogenides are investigated by means of density functional and Boltzmann transport …

Although the theory of lattice dynamics was established six decades ago, its accurate
implementation for polar solids using the direct (or supercell, small displacement, frozen …

In spite of their relatively high lattice thermal conductivity κ ℓ, the X NiSn (X= Ti, Zr, or Hf) half-
Heusler compounds are good thermoelectric materials. Previous studies have shown that κ …

This review examines computational simulations of thermoelectric properties, such as
electrical conductivity, Seebeck coefficient, and thermal conductivity. With increasing …

A model of the lattice thermal conductivity, based on the quasi‐harmonic approximation, is
validated on a dataset of 42 rock‐salt and zinc‐blende compounds. The model reliably …

Structural, mechanical and thermodynamic properties, as well as the electronic structures of
Cu-Ti binary system intermetallic compounds in Ag-Cu-Ti and Cu-Ni-Ti active filler metals …