Antiperovskite Interfaces for Materials Design (Award #1629270)

Materials with the perovskite crystalline arrangement of atoms have played important roles in applications ranging from electronic and magnetic devices to micro-machined actuators and sensors. Some of the most interesting phenomena arise at interfaces between these and other materials, where the atomic and structural aspects combine to form new materials in their own right. The main goal of this research is the discovery of a new class of interface materials based on antiperovskites. These antiperovskites invert the atomic positions in the perovskites, creating unique, wide-ranging properties different from previous materials. Interfaces between these two “anti”-structures create unexplored fundamental opportunities for materials design. This research will discover the fundamental principles controlling these new materials systems, develop atomic-scale design principles, and create and explore these interfaces for potential applications in electronic, magnetic, and quantum-controlled devices.

Co-Principal Investigators

Supported Students

  • Camilo Quintela (UW-Madison)

  • Jacob Patzner (UW-Madison)

  • Julian Irwin (UW-Madison)

  • Ding-Fu Shao (UNL)

  • Gautam Gurung (UNL)

  • Fei Xue (Penn State)

  • Tiannan Yang (Penn State)

  • Thomas Blum (UC Irvine)

  • Linze Li (UC Irvine)


UW-Madison News: Beyond silicon: researchers solve a materials mystery key to next-generation electronic devices

UW-Madison News: New material combines useful, typically incompatible properties

Nature News & Views: Clockwork at the atomic scale


(Note: Apps take ~1 minute to initalize when used for the first time)

Interfacial Energy Database

Comprehensive interfacial energy data for both metal and oxides, including surface energy, grain boundary energy, interfacial energy for different materials and interfacial energy for different phases.

Thermodynamic Potential Database

Collection of thermodynamic potentials for ferroelectric materials, essential for microstructure evolution through phase-field simulations.

DFT results for Mn3GaN/ABO3 (001) interface