Theoretical Group of Materials Physics

The Theoretical Group of the Department of Materials Physics and Mechanics (FMT/IFUSP) leads cutting-edge research in computational simulation using first-principles methods and empirical approaches to explore the physical properties of semiconductor materials and nanostructures.

Focus Areas:

• Impurities and Defects Properties: Detailed analysis of impurities, point defects, and complexes in semiconductor materials.
• Nano-structured Systems and Interfaces: Theoretical study of structural, optical, and transport properties, focusing on Si technologies, conjugated organic polymers, and organic/inorganic interfaces.
• Advanced Theory with DFT: Application of Density Functional Theory (DFT) to investigate electronic, structural, and magnetic properties of biomolecules, metallic alloys, and nanomaterials.
• Advanced Simulations and Modeling: Development of algorithms and techniques, such as Monte Carlo and Molecular Dynamics, to address complex problems in Condensed Matter Physics and Materials Science.

Technological Applications:

Our research offers new paths for:

• Renewable and efficient energy
• Nanotechnology for infrastructure and energy technologies
• Photovoltaic and spintronic devices
• Development of functional materials for sensors, quantum computers, and more

The group also collaborates with international researchers to understand the properties of biomolecules in nanomedicine, molecular interfaces, and metallic complexes with proteins.