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The development of new high dielectric materials is essential for advancementin modern electronics. Oxides are generally regarded as the most promisingclass of high dielectric materials for industrial applications as they possessboth high dielectric constants and large band gaps. Most previous researches onhigh dielectrics were limited to already known materials. In this study, weconducted an extensive search for high dielectrics over a set of ternary oxidesby combining crystal structure prediction and density functional perturbationtheory calculations. From this search, we adopted multiple stage screening toidentify 440 new low-energy high dielectric materials. Among these materials,33 were identified as potential high dielectrics favorable for modern deviceapplications. Our research has opened an avenue to explore novel highdielectric materials by combining crystal structure prediction and highthroughput screening.

High Dielectric Ternary Oxides from Crystal Structure Prediction and High-throughput Screening