Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be
better predicted using first-principles phonon calculations by virtue of the progress of the …

Scientific simulation codes are public property sustained by the community. Modern
technology allows anyone to join scientific software projects, from anywhere, remotely via …

The densification of integrated circuits requires thermal management strategies and high
thermal conductivity materials,–. Recent innovations include the development of materials …

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

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 …

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 …

Electron–phonon coupling is important in many physical phenomena, eg photosynthesis,
catalysis and quantum information processing, but its impacts are difficult to grasp on the …

The efficient extraction of force constants (FCs) is crucial for the analysis of many
thermodynamic materials properties. Approaches based on the systematic enumeration of …

Thermoelectric performance in the layered Zintl phase n-type Mg 3+ δ (Sb, Bi) 2 is reported.
Insertion of the excess Mg into the compounds is crucial for realizing n-type carrier transport …

Flat bands (FBs) can appear in two‐dimensional (2D) geometrically frustrated systems
caused by quantum destructive interference (QDI). However, the scarcity of pure 2D …