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Defermi documentation

  • Home
  • Installation
  • Getting started
    • Overview
    • Import defect calculations
    • Entries
    • Formation energies
    • Defect concentrations
    • Charge neutrality
    • Brouwer diagram
    • Doping diagram
  • User Interface
  • Advanced
    • Charge corrections
    • Defect generation
    • Defect identification
    • Reservoirs
    • Thermodynamic data
    • Custom energies and concentrations
  • API
    • analysis
      • DefectConcentrations
      • DefectsAnalysis
      • SingleDefConc
    • chempots
      • core
        • Chempots
      • generator
      • oxygen
      • phase_diagram
        • PDHandler
        • StabilityDiagram
      • reservoirs
        • PressureReservoirs
        • Reservoirs
      • tests
        • test_chempots
        • test_generator
        • test_oxygen
        • test_phase_diagram
        • test_reservoirs
    • cli
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      • main
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      • freysoldt
      • kumagai
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      • Defect
      • DefectComplex
      • Interstitial
      • Polaron
      • Substitution
      • Vacancy
    • elasticity
    • electronic_structure
    • entries
      • DefectEntry
    • generator
    • plotter
    • structure
    • thermodynamics
      • Conductivity
      • DefectThermodynamics
      • ThermoData
    • tools
      • materials_project
        • MPDatabase
      • structure
      • tests
        • test_materials_project
      • utils
  • .rst

Getting started

Getting started#

  • Overview
    • DefectsAnalysis object
    • Formation energies
    • Fermi level dictated by charge neutrality
    • Brouwer diagram
    • Doping diagrams
    • Defect quenching
    • Custom formation energies and defect concentrations
  • Import defect calculations
    • DataFrame
    • Vasp
  • Entries
    • Defect object
    • Import
    • Formation energy and defect concentration
  • Formation energies
    • Chemical potentials
    • Charge transition levels
  • Defect concentrations
    • Fixed concentrations
  • Charge neutrality
    • Electronic carriers
  • Brouwer diagram
    • Chemical potentials
    • Phase diagram
    • Quenched conditions
    • Fixed concentrations
  • Doping diagram
    • Extrinsic defects
    • Generic dopants

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By Lorenzo Villa

© Copyright 2026, Lorenzo Villa.