High dielectric ternary oxides from crystal structure prediction and high-throughput screening

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Advancements in modern electronics necessitate novel high dielectric materials.
• Oxides are prime candidates due to their high dielectric constants and wide band gaps.
• Previous research primarily focused on known dielectric materials, limiting discovery.

Purpose of the Study:

• To conduct an extensive search for new high dielectric materials within ternary oxides.
• To identify promising candidates for modern electronic device applications.
• To establish a computational framework for discovering novel dielectric materials.

Main Methods:

• Utilized crystal structure prediction algorithms to generate potential material candidates.
• Employed density functional perturbation theory calculations for material property analysis.
• Implemented a multi-stage screening process for efficient identification of promising materials.

Main Results:

• Identified 441 new low-energy ternary oxide materials.
• Screened and selected 33 materials as potential high dielectrics for device applications.
• Demonstrated the efficacy of combining crystal structure prediction and high-throughput screening.

Conclusions:

• The study successfully identified a significant number of novel high dielectric materials.
• The developed computational approach provides a new avenue for exploring unexplored dielectric materials.
• The identified materials hold potential for revolutionizing modern electronic device performance.