Citing DefectPL¶

If you use DefectPL in published work, please cite the papers below that are relevant to your calculation. At minimum, cite the primary application paper and the generating-function paper (Alkauskas 2014).

Primary citations¶

DefectPL was gradually developed during following projects. Please consider citing them if you use DefectPL.

M. Dey, S. Meher, and A. K. Singh, Carbon with Stone-Wales Defect as Quantum Emitter in h-BN, Phys. Rev. B 111, 104109 (2025). doi:10.1103/PhysRevB.111.104109

S. Meher, M. Dey, and A. K. Singh, High-throughput Computational Search for Group-IV-related Quantum Defects as Spin-photon Interfaces in 4H-SiC, Phys. Rev. B 112, 184112 (2025). doi:10.1103/lsxj-nvhw

Method references¶

Depending on which features you use, please also cite the corresponding methodology papers.

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

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

Y. Jin, M. Govoni, G. Wolfowicz, S. E. Rice, F. J. Heremans, D. D. Awschalom, G. Galli, Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations, Phys. Rev. Mater. 5, 084603 (2021). doi:10.1103/PhysRevMaterials.5.084603

Yu Kumagai, Naoki Tsunoda, Akira Takahashi, and Fumiyasu Oba, Insights into oxygen vacancies from high-throughput first-principles calculations, Phys. Rev. Materials 5, 123803 (2021). doi:10.1103/PhysRevMaterials.5.123803

BibTeX¶

Copy the entries below into your .bib file.

@article{Dey2025hbn,
  title = {Carbon with {Stone-Wales} Defect as Quantum Emitter in h-{BN}},
  volume = {111},
  pages   = {104109},
  ISSN = {2469-9969},
  url = {http://dx.doi.org/10.1103/PhysRevB.111.104109},
  DOI = {10.1103/physrevb.111.104109},
  number = {10},
  journal = {Physical Review B},
  publisher = {American Physical Society (APS)},
  author = {Dey, Manoj and Meher, Shibu and Singh, Abhishek Kumar},
  year = {2025},
  month = Mar 
}

@article{Meher2025sic,
  title = {High-throughput Computational Search for {Group-IV}-related Quantum
             Defects as Spin-photon Interfaces in {4H-SiC}},
  volume = {112},
  pages   = {184112},
  ISSN = {2469-9969},
  url = {http://dx.doi.org/10.1103/lsxj-nvhw},
  DOI = {10.1103/lsxj-nvhw},
  number = {18},
  journal = {Physical Review B},
  publisher = {American Physical Society (APS)},
  author = {Meher, Shibu and Dey, Manoj and Singh, Abhishek Kumar},
  year = {2025},
  month = Nov 
}

@article{Alkauskas2014nv,
  title = {First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres},
  volume = {16},
  ISSN = {1367-2630},
  url = {http://dx.doi.org/10.1088/1367-2630/16/7/073026},
  DOI = {10.1088/1367-2630/16/7/073026},
  number = {7},
  journal = {New Journal of Physics},
  publisher = {IOP Publishing},
  author = {Alkauskas, Audrius and Buckley, Bob B and Awschalom, David D and Van de Walle, Chris G},
  year = {2014},
  month = July,
  pages = {073026}
}

@article{Alkauskas2014nonrad,
  title = {First-principles theory of nonradiative carrier capture via multiphonon emission},
  volume = {90},
  ISSN = {1550-235X},
  url = {http://dx.doi.org/10.1103/PhysRevB.90.075202},
  DOI = {10.1103/physrevb.90.075202},
  number = {7},
  pages   = {075202},
  journal = {Physical Review B},
  publisher = {American Physical Society (APS)},
  author = {Alkauskas, Audrius and Yan, Qimin and Van de Walle, Chris G.},
  year = {2014},
  month = Aug 
}

@article{Jin2021pl,
  title = {Photoluminescence spectra of point defects in semiconductors: {Validation} of first-principles calculations},
  volume = {5},
  ISSN = {2475-9953},
  url = {http://dx.doi.org/10.1103/PhysRevMaterials.5.084603},
  DOI = {10.1103/physrevmaterials.5.084603},
  number = {8},
  pages   = {084603},
  journal = {Physical Review Materials},
  publisher = {American Physical Society (APS)},
  author = {Jin, Yu and Govoni, Marco and Wolfowicz, Gary and Sullivan, Sean E. and Heremans, F. Joseph and Awschalom, David D. and Galli, Giulia},
  year = {2021},
  month = Aug 
}

@article{Kumagai2021,
  title = {Insights into oxygen vacancies from high-throughput first-principles calculations},
  volume = {5},
  ISSN = {2475-9953},
  url = {http://dx.doi.org/10.1103/PhysRevMaterials.5.123803},
  DOI = {10.1103/physrevmaterials.5.123803},
  number = {12},
  pages = {123803},
  journal = {Physical Review Materials},
  publisher = {American Physical Society (APS)},
  author = {Kumagai, Yu and Tsunoda, Naoki and Takahashi, Akira and Oba, Fumiyasu},
  year = {2021},
  month = Dec 
}