Perspective on the pressure-driven evolution of the lattice and electronic structure in perovskite and double perovskite

Abstract

Perovskite ABO3 as one of the most common structures has demonstrated great structural flexibility and electronic applications. Evolving from perovskite, the typical double perovskite A2BB′O6 has two element species (B/B′), where the ordered arrangements of BO6 and B′O6 octahedron provide much more tunability. Especially, by applying external pressure, the energetic order between different phases in perovskite and double perovskite materials can be notably modified with more fascinating physical properties. However, it is still a challenge to propose a general model to explain and predict the high-pressure structures and properties of various perovskites and double perovskites due to their flexibility and complexity. In this perspective, we will discuss pressure effects on the crystalline structure and electronic configurations in some perovskites and double perovskites. We then focus on a prediction method for the evolution of the lattice and electronic structure for such materials with pressure. Finally, we will give a perspective on current challenges and opportunities for controlling and optimizing structural and electronic states of a given material for optimized functionalities.