Phase Transformations

Principal Investigators: Giulia Galli, Marco Govoni, Francois Gygi, and Jonathan Whitmer

Phase transformations and electronic structure transitions in oxides and inorganic materials for atomic and molecular switches, e.g., for neuromorphic computing: validation focuses on the free energy of phase transformations in oxide materials as a function of bias and oxygen vacancies, organic materials as a function of redox potentials, and on associated electronic properties.


Target systems and properties

  • Inorganic atomic switches
    • Insulator-to-metal transition in transition metal oxides, as a function of oxygen vacancies and applied bias
    • Vacancy formation energies
  • Organic molecular switches
    • Oxidation potentials
    • Oxidation state-dependent electronic conductivities

Codes and models to be validated

  • Machine-learning-based sampling methods (SSAGES)
  • Qbox-SSAGES coupling
  • Lifetimes and electronic mobilities (WEST)