The lattice vibrations (phonon modes) of crystals underpin a large number of material
properties. The harmonic phonon spectrum of a solid is the simplest description of its …

This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …

Recent developments in density functional theory (DFT) methods applicable to studies of
large periodic systems are outlined. During the past three decades, DFT has become an …

Searching experimental feasible two-dimensional (2D) ferromagnetic crystals with large spin-
polarization ratio, high Curie temperature and large magnetic anisotropic energy is one key …

The literature on vibrational thermodynamics of materials is reviewed. The emphasis is on
metals and alloys, especially on the progress over the last decade in understanding …

Recent developments in and around the SIESTA method of first-principles simulation of
condensed matter are described and reviewed, with emphasis on (i) the applicability of the …

A long-standing limitation of first-principles calculations of substitutional alloy phase
diagrams is the difficulty in accounting for lattice vibrations. A survey of the theoretical and …

We develop an automated high-throughput workflow for calculating lattice dynamical
properties from first principles including those dictated by anharmonicity. The pipeline …

A method to measure the phonon dispersion of a crystal based on molecular dynamics
simulation is proposed and implemented as an extension to an open source classical …

Halide perovskite structures are revolutionizing the design of optoelectronic materials,
including solar cells, light‐emitting diodes, and photovoltaics when formed at the quantum …