Relaxation time approximations in PAOFLOW 2.0

2021/11/17 by Anooja Jayaraj, Jayaraj, Anooja, Ilaria Siloi +5 · 1 citation
Materials Science · Physics and Astronomy · #Advanced Thermoelectric Materials and Devices #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Surface and Thin Film Phenomena

paper · pdf · doi:10.48550/arxiv.2111.09274

openalex publication_date 2021/11/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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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