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

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 441 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

新型高介电材料的开发对于现代电子学的发展至关重要。氧化物因其兼具高介电常数与宽禁带宽度，通常被认为是工业应用中最具潜力的高介电材料类别。此前绝大多数关于高介电材料的研究都局限于已探明的已知材料体系。本研究结合晶体结构预测（crystal structure prediction）与密度泛函微扰理论（density functional perturbation theory）计算，对一系列三元氧化物开展了大规模的高介电材料筛选工作。通过该筛选流程，我们采用多阶段筛选策略，共识别出441种新型低能高介电材料。其中33种被认定为适用于现代器件应用的潜在高介电材料。本研究为结合晶体结构预测与高通量筛选（high throughput screening）探索新型高介电材料开辟了新路径。