  The development of new high dielectric materials is essential for advancement
in modern electronics. Oxides are generally regarded as the most promising
class of high dielectric materials for industrial applications as they possess
both high dielectric constants and large band gaps. Most previous researches on
high dielectrics were limited to already known materials. In this study, we
conducted an extensive search for high dielectrics over a set of ternary oxides
by combining crystal structure prediction and density functional perturbation
theory calculations. From this search, we adopted multiple stage screening to
identify 440 new low-energy high dielectric materials. Among these materials,
33 were identified as potential high dielectrics favorable for modern device
applications. Our research has opened an avenue to explore novel high
dielectric materials by combining crystal structure prediction and high
throughput screening.
