Complex Phases: Ab Initio Treatment

• Introduction
• Total Energy Calculations
• Internal Structure of BC8 and ST12
• Results on Structure
  • Silicon and Germanium
  • Carbon
• The Structural Response to Compression
• Constant Volume MD
• Band Structures
• Nature of Bonding
• Trends
• III-IV Semiconductor Calculations
  • Introduction
  • The SC16 Structure
  • Total Energy Calculations
  • Molecular dynamics
  • Ionicity
  • Electronic Band Structure
• Conclusions