Phase Transformations

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)