First principles methods for defects: state-of-the-art and emerging approaches

First principles methods for defects: state-of-the-art and emerging approaches

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This chapter describes typical approaches and levels of approximation and the common sources of uncertainties encountered. On one hand, it provides a generalized framework for carrying out defect calculations. On the other hand, it is intended as a guide to experimentalists how to read theory papers, assess conclusions, and interact with theorists.

Chapter Contents:

  • 7.1 Defect levels
  • 7.2 Defect thermochemistry
  • 7.2.1 Defect formation enthalpy
  • 7.2.2 Phase stabilities and chemical potential space
  • 7.2.3 Defect formation enthalpy diagrams
  • 7.2.4 Configuration coordinate diagrams and optical excitation
  • 7.2.5 Defect equilibria and carrier concentrations
  • 7.3 Sources of uncertainty in defect formation energy calculations
  • 7.4 Total energies using first principles electronic structure calculations
  • 7.4.1 Overview and many-particle Schrödinger equation
  • 7.4.2 Hartree–Fock
  • 7.4.3 Density functional theory
  • 7.4.4 Emerging approaches—quantum Monte Carlo
  • 7.5 Achieving higher accuracy with density functional theory and other approaches
  • 7.5.1 Observations
  • 7.5.2 Generalized Koopman's theorem
  • 7.5.3 LDA+U and PBE+U
  • 7.5.4 Green's function approaches: the GW method
  • 7.5.5 Hybrid functionals
  • 7.5.6 Fitted chemical potentials
  • 7.6 Finite size effects
  • 7.6.1 Charged defects
  • 7.6.2 Band filling for shallow defects
  • 7.7 Recent examples
  • 7.7.1 Mg and other possible acceptors in GaN
  • 7.7.2 Oxygen vacancies and other defects in metal oxides
  • VO in MgO
  • VO in ZnO
  • NO in ZnO
  • 7.7.3 Transition metal impurities
  • 7.7.4 Defect clustering and aggregation
  • 7.8 Summary and outlook
  • References

Inspec keywords: crystal defects; ab initio calculations

Other keywords: electronic structure theory; approximation level; first principles calculations; defects; many-particle Schrodinger equation

Subjects: Defects in crystals; Electronic structure: density of states and band structure (condensed matter); Ab initio calculations (condensed matter electronic structure)

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