Thermoelectricity offers a sustainable path to recover and convert waste heat into readily
available electric energy, and has been studied for more than two centuries. From the …

Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

In the present work, Janus monolayers WSSe and WSTe are investigated by combining first-
principles calculations and semiclassical Boltzmann transport theory. Janus WSSe and …

This article reviews the theory of electron-phonon interactions in solids from the point of view
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …

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 …

Improvements in the efficiency and availability of quantum chemistry codes, supercomputing
centers, and open materials databases have transformed the accessibility of computational …

Raman spectroscopy is an integral part of graphene research. It is used to determine the
number and orientation of layers, the quality and types of edge, and the effects of …

CrCoNi alloy exhibits a remarkable combination of strength and plastic deformation, even
superior to the CrMnFeCoNi high-entropy alloy. We connect the magnetic and mechanical …

Multicomponent alloys with multiple principal elements including high entropy alloys (HEAs)
and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The …

Lead-free inorganic cubic halide perovskites exhibit outstanding physical properties in solar
technology. Ba 3 NCl 3 emerges as a promising absorber material in solar cells. Utilizing …