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 …

As the BO6 octahedral structure in perovskite oxide is strongly linked with electronic
behavior, it is actively studied for various fields such as metal–insulator transition …

This article investigates the physical properties of lead-free tin-and germanium-based halide
perovskites under pressure via the density functional theory to use as potential photovoltaic …

Ferroelectric materials exhibit a rich range of complex polar topologies, but their study under
far-from-equilibrium optical excitation has been largely unexplored because of the difficulty …

Considering the large demand for electricity in the era of artificial intelligence and big data,
there is an urgent need to explore novel energy storage media with higher energy density …

Utilizing ab-initio modeling, this study analyzes the possibility of replacing Lead with
Francium halide perovskite for use in potential photovoltaic or optoelectronic device …

We use first-principles methods to investigate the energetics of oxygen-octahedra rotations
in ABO 3 perovskite oxides. We focus on the short-period, perfectly antiphase or in-phase, tilt …

Zero-phonon line (ZPL) emission of Mn4+, without the participation of phonons, is tightly
related to the host crystal structure. However, the intensity of the intrinsic ZPL is much …

The steady growth of online materials databases, coupled with efforts in materials
informatics, has invited the reexamination of existing empirical models through the lens of …

We report a single crystal neutron and x-ray diffraction study of the hybrid improper
multiferroic Ca 3 Mn 1.9 Ti 0.1 O 7 (CMTO), a prototypical system where the electric …