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Theory Overview

This section covers the physics and mathematics implemented in DefectPL.

Page Topics
Photoluminescence Lineshape Fermi's golden rule, Huang–Rhys factors, generating function, Debye–Waller factor
Phonon Calculations Harmonic approximation, force constants, Gamma-point phonons, IPR
Configuration Coordinate Diagram 1D potential energy surfaces, Franck–Condon overlap, \(\Delta Q\)
Electronic State Localization Site-projected wavefunction character, P-ratio, electronic IPR

Primary references

  1. A. Alkauskas, B. B. Buckley, D. D. Awschalom, C. G. Van de Walle, "First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres," New J. Phys. 16, 073026 (2014). doi:10.1088/1367-2630/16/7/073026

  2. A. Alkauskas, Q. Yan, C. G. Van de Walle, "First-principles theory of nonradiative carrier capture via multiphonon emission," Phys. Rev. B 90, 075202 (2014). doi:10.1103/PhysRevB.90.075202

  3. Y.-Y. Jin et al., "Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations," Phys. Rev. Mater. 5, 084603 (2021). doi:10.1103/PhysRevMaterials.5.084603

  4. Y. Kumagai et al., "Insights into oxygen vacancies from high-resolution electron microscopy," Phys. Rev. B 103, 104102 (2021). doi:10.1103/PhysRevB.103.104102