Although only a few 2D materials have been predicted to possess ferroelectricity, 2D
ferroelectrics are expected to play a dominant role in the upcoming nano era as important …

This review covers important advances in recent years in the physics of thin-film ferroelectric
oxides, the strongest emphasis being on those aspects particular to ferroelectrics in thin-film …

We present a nonempirical density functional generalized gradient approximation (GGA)
that gives significant improvements for lattice constants, crystal structures, and metal surface …

Taking a historical perspective, we provide a brief overview of the first-principles modeling of
ferroelectric perovskite oxides over the past 30 years. We emphasize how the work done by …

Ferroelectrics, with their spontaneous switchable electric polarization and strong coupling
between their electrical, mechanical, thermal, and optical responses, provide functionalities …

Over the 100 years since the discovery of the diffraction of X-rays by crystals, structure
determination based on the analysis of Bragg peaks has grown into a very precise, widely …

We use molecular dynamics with a first-principles-based shell model potential to study the
electrocaloric effect (ECE) in lithium niobate, LiNbO 3, and find a giant electrocaloric effect …

Recent work on using atomic-level simulation methods to study the ferroelectric properties of
oxide materials is reviewed. In particular, it is illustrated how such methods can provide …

Ferroelectric perovskite oxides possess a large electrocaloric (EC) effect, but usually at high
temperatures near the ferroelectric/paraelectric phase transition temperature, which limits …

Metal-halide perovskites exhibit excellent optoelectronic properties, making them suitable
for various applications. In this work, we propose a novel approach, employing the message …