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 …

Solid-state batteries have fascinated the research community over the past decade, largely
due to their improved safety properties and potential for high-energy density. Searching for …

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 …

This review spotlights the role of atomic‐level modeling in research on metal‐organic
frameworks (MOFs), especially the key methodologies of density functional theory (DFT) …

The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …

We introduce atomate, an open-source Python framework for computational materials
science simulation, analysis, and design with an emphasis on automation and extensibility …

The hybrid halide perovskite CH 3 NH 3 PbI 3 exhibits a complex structural behavior, with
successive transitions between orthorhombic, tetragonal, and cubic polymorphs around 165 …

We present Raman and terahertz absorbance spectra of methylammonium lead halide
single crystals (MAPbX3, X= I, Br, Cl) at temperatures between 80 and 370 K. These results …

Phosphorene has attracted intense interest due to its unexpected high carrier mobility and
distinguished anisotropic optoelectronic and electronic properties. In this work, we …

In this paper the phonon self-energy produced by anharmonicity is calculated using second-
order many-body perturbation theory for all bcc, fcc, and hcp transition metals. The symmetry …