Broadly speaking, we are currently interested in problems involving

  1. ab initio electronic structure methods
  2. the physics of transition metal oxides and their interfaces (as part of CRISP)
  3. properties of nanostructures, especially nanowires and nanotubes
  4. organic/inorganic interfaces for nanoscale photovoltaics applications

Here is a glimpse of current topics:

  • Surfaces and epitaxial interfaces (atomically sharp, coherent and abrupt interfaces between two materials)
    • Dynamics, thermodynamics, and growth of transition metal oxides on semiconductors
    • Interface structure and function of transition metal oxides on semiconductors: e.g. BaO and SrTiO3 on Si, BaTiO3 on Ge
    • Engineered oxide/semiconductor interfaces to create ferroelectricity, magnetism, metal-insulator transitions, etc.
    • Oxide-oxide interfaces: novel phenomena such as those seen at SrTiO3 / LaAlO3, La1-xSrxMnO3/SrTiO3, ferroelectric/La1-xSrxMnO3 and rare-earth nickelate interfaces including 2D electron gases, strong orbital polarization, dynamic cross-interface phonon coupling, magneto-electric couplings, orbital ordering, etc.
    • Switchable chemistry and catalysis on ferroelectric surfaces
  • Slave-boson methods for correlated electrons in metal oxides
  • Ab initio Green’s function methods for dealing with electronic excitations
  • Electron excitation, optical response, and photoluminescence
  • Nanostructures
    • Boron nanotubes and 2D sheets: structure, electronic states, conductivity, etc.
    • Metal-doped boron nanostructures
    • GaN nanotubes
    • Carbon nanotubes
  • Organic/inorganic interfaces for photovoltaics: covalently bonded P3HT/ZnO and P3HT/carbon nanotube junctions