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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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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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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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 November 18, 2025),
University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu;
crediting UNT College of Science.
