Tutorials

The typical defect calculation, parsing and analysis workflow using doped is exemplified through the tutorials:

• YouTube Defects Tutorial
• Generating defects with doped
  • Defect Generation
  • Determining the ground-state defect structures
  • Prepare VASP calculation files with doped
  • Chemical Potentials
• Defect Calculation Parsing
  • Example: CdTe Defect Calculations
  • Defect Formation Energy / Transition Level Diagrams
  • Analysing Finite-Size Charge Corrections
  • Further Defect Analysis
  • Further Post-Processing and Correction Analysis
• Competing Phases
  • Generating input files
  • Parsing Competing Phases
  • Calculate the chemical potential limits
  • Analysing and visualising the chemical potential limits
  • Parsing Extrinsic Species
  • Combining multiple extrinsic chemical potentials