Comment on “Comparative study of ab initio nonradiative recombination rate calculations under different formalisms”
Abstract
In a recent article [Phys. Rev. B 91, 205315 (2015)] Shi, Xu, and Wang presented a comparison of several formalisms to calculate nonradiative recombination rates and concluded the “onedimensional (1D) quantum formula” that was used by Alkauskas et al. [Phys. Rev. B 90, 075202 (2014)] is insufficient to accurately describe nonradiative capture rates. Our analysis of the results of Shi, Xu, and Wang indicates that their conclusions about the 1D quantum formula are unfounded and stem from an error in their calculations. Our own calculations demonstrate that the 1D quantum formula approach yields reliable and accurate results for nonradiative recombination rates.
 Authors:

 Univ. of California, Santa Barbara, CA (United States). Dept. of Materials
 Univ. of California, Santa Barbara, CA (United States). Dept. of Physics
 Center for Physical Sciences and Technology, Vilnius (Lithuaia)
 Publication Date:
 Research Org.:
 Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
 Sponsoring Org.:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22)
 OSTI Identifier:
 1544319
 DOE Contract Number:
 SC0010689; AC0205CH11231
 Resource Type:
 Journal Article
 Journal Name:
 Physical Review B
 Additional Journal Information:
 Journal Volume: 97; Journal Issue: 7; Journal ID: ISSN 24699950
 Publisher:
 American Physical Society (APS)
 Country of Publication:
 United States
 Language:
 English
Citation Formats
Wickramaratne, Darshana, Shen, JimmyXuan, Alkauskas, Audrius, and Van de Walle, Chris G. Comment on “Comparative study of ab initio nonradiative recombination rate calculations under different formalisms”. United States: N. p., 2018.
Web. doi:10.1103/PhysRevB.97.077301.
Wickramaratne, Darshana, Shen, JimmyXuan, Alkauskas, Audrius, & Van de Walle, Chris G. Comment on “Comparative study of ab initio nonradiative recombination rate calculations under different formalisms”. United States. doi:10.1103/PhysRevB.97.077301.
Wickramaratne, Darshana, Shen, JimmyXuan, Alkauskas, Audrius, and Van de Walle, Chris G. Thu .
"Comment on “Comparative study of ab initio nonradiative recombination rate calculations under different formalisms”". United States. doi:10.1103/PhysRevB.97.077301.
@article{osti_1544319,
title = {Comment on “Comparative study of ab initio nonradiative recombination rate calculations under different formalisms”},
author = {Wickramaratne, Darshana and Shen, JimmyXuan and Alkauskas, Audrius and Van de Walle, Chris G.},
abstractNote = {In a recent article [Phys. Rev. B 91, 205315 (2015)] Shi, Xu, and Wang presented a comparison of several formalisms to calculate nonradiative recombination rates and concluded the “onedimensional (1D) quantum formula” that was used by Alkauskas et al. [Phys. Rev. B 90, 075202 (2014)] is insufficient to accurately describe nonradiative capture rates. Our analysis of the results of Shi, Xu, and Wang indicates that their conclusions about the 1D quantum formula are unfounded and stem from an error in their calculations. Our own calculations demonstrate that the 1D quantum formula approach yields reliable and accurate results for nonradiative recombination rates.},
doi = {10.1103/PhysRevB.97.077301},
journal = {Physical Review B},
issn = {24699950},
number = 7,
volume = 97,
place = {United States},
year = {2018},
month = {2}
}
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Works referenced in this record:
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 Physical Review B, Vol. 47, Issue 1, p. 558561
Efficient iterative schemes for ab initio totalenergy calculations using a planewave basis set
journal, October 1996
 Kresse, G.; Furthmüller, J.
 Physical Review B, Vol. 54, Issue 16, p. 1116911186