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Defermi documentation

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Advanced

Advanced#

  • Charge corrections
    • Freysoldt
    • Kumagai
  • Defect generation
    • Vacancies
    • Substitutions
    • Interstitials
  • Defect identification
    • Parameters
  • Reservoirs
    • Phase diagram
  • Thermodynamic data
  • Custom energies and concentrations
    • Temperature-dependent formation energies
    • Volume-dependent concentrations

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Charge corrections

By Lorenzo Villa

© Copyright 2026, Lorenzo Villa.