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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Autores principales: Jayaraj, Anooja, Siloi, Ilaria, Fornari, Marco, Nardelli, Marco Buongiorno
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8943075/
https://www.ncbi.nlm.nih.gov/pubmed/35322120
http://dx.doi.org/10.1038/s41598-022-08931-5
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author Jayaraj, Anooja
Siloi, Ilaria
Fornari, Marco
Nardelli, Marco Buongiorno
author_facet Jayaraj, Anooja
Siloi, Ilaria
Fornari, Marco
Nardelli, Marco Buongiorno
author_sort Jayaraj, Anooja
collection PubMed
description 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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spelling pubmed-89430752022-03-28 Relaxation time approximations in PAOFLOW 2.0 Jayaraj, Anooja Siloi, Ilaria Fornari, Marco Nardelli, Marco Buongiorno Sci Rep Article 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] . Nature Publishing Group UK 2022-03-23 /pmc/articles/PMC8943075/ /pubmed/35322120 http://dx.doi.org/10.1038/s41598-022-08931-5 Text en © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Jayaraj, Anooja
Siloi, Ilaria
Fornari, Marco
Nardelli, Marco Buongiorno
Relaxation time approximations in PAOFLOW 2.0
title Relaxation time approximations in PAOFLOW 2.0
title_full Relaxation time approximations in PAOFLOW 2.0
title_fullStr Relaxation time approximations in PAOFLOW 2.0
title_full_unstemmed Relaxation time approximations in PAOFLOW 2.0
title_short Relaxation time approximations in PAOFLOW 2.0
title_sort relaxation time approximations in paoflow 2.0
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8943075/
https://www.ncbi.nlm.nih.gov/pubmed/35322120
http://dx.doi.org/10.1038/s41598-022-08931-5
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