Quasiparticle Energies of Real Materials
John Wilkins — Ohio State University

Objective:

Quasiparticle calculations of electronic states in real material structures. The structures will include both "constructed" — band offsets for heterostructures — and real ones — extended defects in semiconductors and metals.

The structures will, in some cases, be deduced experimentally and, in other cases, deduced by molecular dynamics simulations using classical, tight-binding or ab initio potentials.

Collaborators

• Daniel Cociorva at OSU
• Bob Albers at LANL
• Open position for postdoc

Progess and Plans

• Past as a guide: how is the field doing so far?
• Band offsets for GaN-AlN: dependence on substrate lattice constant
• Constructed, known structures: specific heterostructures
• Defect structures under consideration:
  • First-principles relaxed structures
       Si: 90° partial dislocation
       GaN: threading edge dislocation
  • Model-potential molecular-dynamics of relaxed defect structure
       Si: extended {311} interstitials Ti: phase stability