@article{6a6bb2e1736443cd8df6d3be034bf6e4,
title = "Relaxation time approximations in PAOFLOW 2.0",
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, Mg 3Sb 2, and CoSb 3.",
author = "Anooja Jayaraj and Marco Fornari",
note = "Funding Information: The authors wish to acknowledge the support and computational guidance from Frank Cerasoli and Andrew Supka; fruitful scientific discussions with Jagoda S{\l}awi{\'n}ska, Priya Gopal, and Nicholas Mecholsky; and the computational resources provided by the High Performance Computing Center at the University of North Texas and the Texas Advanced Computing Center at the University of Texas, Austin. The authors acknowledge partial support by DOE (DE-SC0019432). Funding Information: The authors wish to acknowledge the support and computational guidance from Frank Cerasoli and Andrew Supka; fruitful scientific discussions with Jagoda S?awi?ska, Priya Gopal, and Nicholas Mecholsky; and the computational resources provided by the High Performance Computing Center at the University of North Texas and the Texas Advanced Computing Center at the University of Texas, Austin. The authors acknowledge partial support by DOE (DE-SC0019432). Publisher Copyright: {\textcopyright} 2022, The Author(s).",
year = "2022",
language = "English",
volume = "12",
journal = "Scientific Reports",
issn = "2045-2322",
publisher = "SCIENTIFIC REPORTS",
number = "1",
}