Electrocatalysis lies in the center of many clean energy conversion and storage
technologies. Developing efficient electrocatalysts to promote the kinetics of the key …

Soft chemical reactions such as ion-exchange and acid–base reactions have been
extensively investigated to synthesize novel metastable layered inorganic solids, to exfoliate …

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 …

ABO3 perovskites have fascinated solid-state chemists and physicists for decades because
they display a seemingly inexhaustible variety of chemical and physical properties …

Successful strategies for the design of crystalline materials with useful function are
frequently based on the systematic tuning of chemical composition within a given structural …

In contrast to polar cation displacements driving oxides into noncentrosymmetric and
ferroelectric states, inversion‐preserving anion displacements, such as rotations or tilts of …

Hybrid improper ferroelectricity, which utilizes nonpolar but ubiquitous rotational/tilting
distortions to create polarization, offers an attractive route to the discovery of new …

Accelerating the search for functional materials is a challenging problem. Here we develop
an informatics-guided ab initio approach to accelerate the design and discovery of …

As the physical properties of ABX3 perovskite-based oxides strongly depend on the
geometry of oxygen octahedra containing transition-metal cations, precise identification of …

Perovskite ferroelectric materials exhibit the novel ferroelectric photovoltaic effect, where
photon-excited electron–hole pairs can be separated by ferroelectric polarization …