Relaxation time approximations in PAOFLOW 2.0

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Article presents the implementation of relaxation time approximation models in the calculation of Boltzmann transport in PAOFLOW 2.0 and applies those to model band-structures. In addition, using a self-consistent fitting of the model parameters to experimental conductivity data, the authors provide a flexible tool to extract scattering rates with high accuracy. They illustrate the approximations using simple models and then apply the method to GaAs, Si, Mg₃Sb₂, and CoSb₃.

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12 p.

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Jayaraj, Anooja; Siloi, Ilaria; Fornari, Marco & Buongiorno Nardelli, Marco March 23, 2022.

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This article is part of the collection entitled: UNT Scholarly Works and was provided by the UNT College of Science to the UNT Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 24 times. More information about this article can be viewed below.

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Article presents the implementation of relaxation time approximation models in the calculation of Boltzmann transport in PAOFLOW 2.0 and applies those to model band-structures. In addition, using a self-consistent fitting of the model parameters to experimental conductivity data, the authors provide a flexible tool to extract scattering rates with high accuracy. They illustrate the approximations using simple models and then apply the method to GaAs, Si, Mg₃Sb₂, and CoSb₃.

Physical Description

12 p.

Notes

Abstract: 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, Mg₃Sb₂, and CoSb₃.

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  • Scientific Reports, 12, Springer Nature, March 23 2022

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  • Publication Title: Scientific Reports
  • Volume: 12
  • Article Identifier: 4993 (2022)
  • Pages: 12
  • Peer Reviewed: Yes

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  • March 23, 2022

Added to The UNT Digital Library

  • June 29, 2022, 7:32 p.m.

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  • Nov. 1, 2022, 9:56 a.m.

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Jayaraj, Anooja; Siloi, Ilaria; Fornari, Marco & Buongiorno Nardelli, Marco. Relaxation time approximations in PAOFLOW 2.0, article, March 23, 2022; (https://digital.library.unt.edu/ark:/67531/metadc1954017/: accessed April 20, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Science.

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