Nonrad: Computing nonradiative capture coefficients from first principles

Mark E. Turiansky; Audrius Alkauskas; Manuel Engel; Georg Kresse; Darshana Wickramaratne; Jimmy-Xuan Shen; Cyrus E. Dreyer; Chris G. Van de Walle

doi:10.1016/j.cpc.2021.108056

Nonrad: Computing nonradiative capture coefficients from first principles

Mark E. Turiansky (Corresponding author)
, Audrius Alkauskas
, Manuel Engel
, Georg Kresse
, Darshana Wickramaratne
, Jimmy-Xuan Shen
, Cyrus E. Dreyer
, Chris G. Van de Walle

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Article number	108056
Number of pages	7
Journal	Computer Physics Communications
Volume	267
DOIs	https://doi.org/10.1016/j.cpc.2021.108056
Publication status	Published - Oct 2021

Funding

This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DESC0010689. The Flatiron Institute is a division of the Simons Foundation. Computational resources were provided by the National Energy Research Scientific Computing Center, a DOE Office of Sci-ence User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DEAC0205CH11231.

Austrian Fields of Science 2012

103018 Materials physics

Keywords

Nonradiative recombination
First principles
Density functional theory
NEUTRAL CENTERS
TRANSITIONS

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10.1016/j.cpc.2021.108056

https://arxiv.org/abs/2011.07433Licence: CC BY 4.0

Cite this

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title = "Nonrad: Computing nonradiative capture coefficients from first principles",

keywords = "Nonradiative recombination, First principles, Density functional theory, NEUTRAL CENTERS, TRANSITIONS",

author = "Turiansky, \{Mark E.\} and Audrius Alkauskas and Manuel Engel and Georg Kresse and Darshana Wickramaratne and Jimmy-Xuan Shen and Dreyer, \{Cyrus E.\} and \{Van de Walle\}, \{Chris G.\}",

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language = "English",

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AU - Turiansky, Mark E.

AU - Alkauskas, Audrius

AU - Engel, Manuel

AU - Kresse, Georg

AU - Wickramaratne, Darshana

AU - Shen, Jimmy-Xuan

AU - Dreyer, Cyrus E.

AU - Van de Walle, Chris G.

PY - 2021/10

Y1 - 2021/10

KW - Nonradiative recombination

KW - First principles

KW - Density functional theory

KW - NEUTRAL CENTERS

KW - TRANSITIONS

UR - https://www.scopus.com/pages/publications/85108619370

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M3 - Article

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VL - 267

JO - Computer Physics Communications

JF - Computer Physics Communications

M1 - 108056

ER -

Nonrad: Computing nonradiative capture coefficients from first principles

Funding

Austrian Fields of Science 2012

Keywords

Access to Document

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