Alloy cluster expansions (CEs) provide an accurate and computationally efficient map** of
the potential energy surface of multi‐component systems that enables comprehensive …

High‐order force constant expansions can provide accurate representations of the potential
energy surface relevant to vibrational motion. They can be efficiently parametrized using …

Perturbative treatments of the lattice dynamics are widely successful for many crystalline
materials; however, their applicability is limited for strongly anharmonic systems, metastable …

In this study, the structural, electronic and thermal transport properties of AA-stacked bilayer
biphenylene sheet (BPN) are systematically investigated in the framework of first-principles …

Linear models, such as force constant (FC) and cluster expansions, play a key role in
physics and materials science. While they can in principle be parametrized using regression …

Thermoelectric materials are capable of converting waste heat into electricity. Half-Heusler
materials, as one of the promising candidates for thermoelectrics, have a relatively low figure …

We use vibrational dynamical mean-field theory (VDMFT) to study the vibrational structure of
type-I clathrate solids, specifically X 8 Ga 16 Ge 30, where X= Ba, Sr. These materials are …

Type‐I inorganic clathrates are promising high temperature thermoelectric materials. They
are known for their intrinsic low thermal conductivity, but a moderate power factor leaves …

Effects of strong phonon anharmonicity of a type-I clathrate Ba 8 Ga 16 Sn 30 induced by the
quadruple-well potential of guest atoms were investigated. Phonon transport including a …

In this study, we thoroughly explored the thermal transport and thermoelectric properties of
BN-co-doped phagraphene structures in the context of first-principles computations …