High-throughput density functional calculations to optimize properties and interfacial chemistry of piezoelectric materials

Engineering & Materials Science

• Density functional theory 100%
• Surface chemistry 87%
• Piezoelectric materials 86%
• Perovskite 68%
• Lead zirconate titanate 60%
• Platinum 58%
• Screening 46%
• Throughput 46%
• Platinum compounds 37%
• Platinum alloys 29%
• Electrodes 25%
• Electronic structure 24%
• Ferroelectric materials 22%
• Energy gap 18%
• Atoms 17%
• Thermodynamic stability 17%
• Lead 15%

Physics & Astronomy

• platinum 65%
• chemistry 57%
• screening 43%
• perovskites 41%
• platinum alloys 25%
• dynamic stability 22%
• electrodes 20%
• lead zirconate titanates 18%
• energy of formation 17%
• density functional theory 12%
• electronic structure 12%
• thermodynamics 11%
• atoms 8%

Chemical Compounds

• Surface Chemistry 61%
• Platinum 49%
• Alloy 18%
• Piezoelectricity 17%
• Behavior as Electrode 13%
• Toxic 10%
• Band Gap 10%
• Electronic State 9%
• Density Functional Theory 8%
• Thermodynamics 8%
• Environment 7%
• Energy 6%