Relaxation time approximations in PAOFLOW 2.0

Regardless of its success, the constant relaxation time approximation has limited validity. Temperature and energy dependent effects are important to match experimental trends even in simple situations. We present the implementation of relaxation time approximation models in the calculation of Boltz...

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Published inScientific reports Vol. 12; no. 1; p. 4993
Main Authors Jayaraj, Anooja, Siloi, Ilaria, Fornari, Marco, Nardelli, Marco Buongiorno
Format Journal Article
LanguageEnglish
Published England Nature Publishing Group 23.03.2022
Nature Publishing Group UK
Nature Portfolio
Subjects
Approximation
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Summary:Regardless of its success, the constant relaxation time approximation has limited validity. Temperature and energy dependent effects are important to match experimental trends even in simple situations. We present the implementation of relaxation time approximation models in the calculation of Boltzmann transport in PAOFLOW 2.0 and apply those to model band-structures. In addition, using a self-consistent fitting of the model parameters to experimental conductivity data, we provide a flexible tool to extract scattering rates with high accuracy. We illustrate the approximations using simple models and then apply the method to GaAs, Si, [Formula: see text], and [Formula: see text].
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content type line 23
SC0019432
USDOE
ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-022-08931-5