AUTHOR=Jiang Zhijun , Xu Bin , Prosandeev Sergey , Íñiguez Jorge , Xiang Hongjun , Bellaiche L. 

TITLE=Electrical Energy Storage From First Principles

JOURNAL=Frontiers in Electronic Materials

VOLUME=2

YEAR=2022

URL=https://www.frontiersin.org/journals/electronic-materials/articles/10.3389/femat.2022.869803

DOI=10.3389/femat.2022.869803

ISSN=2673-9895

ABSTRACT=<p>Dielectric capacitors are particularly suitable to store the electrical energy of a fast-changing nature. Here, we present a review of recent applications of first principles and first-principles-based effective Hamiltonian approaches to the study of energy storage in ferroelectrics, lead-free antiferroelectrics, relaxor ferroelectrics, and nitride semiconductors. Specifically, these approaches are used to investigate the energy density and efficiency in perovskite BaTiO<sub>3</sub>, PbTiO<sub>3</sub>, and KNbO<sub>3</sub> ferroelectrics; Bi<sub>1−<italic>x</italic></sub>R<sub><italic>x</italic></sub>FeO<sub>3</sub> antiferroelectric solid solutions (where R is a rare-earth ion); Ba(Zr,Ti)O<sub>3</sub> relaxor ferroelectrics; and epitaxial AlN/ScN superlattices. Ultrahigh energy densities and efficiencies are predicted in some of these compounds. In addition, phenomenological models are used to analyze and understand these energy storage results. Consequently, the numerical methods and simple models detailed here can be easily employed to design novel nonlinear dielectrics with further enhanced energy storage performance.</p>