ES22-Jayaraj
2022 Workshop on Recent Developments in Electronic Structure (ES22) Poster Session
Author: Jayaraj, Anooja - Department of Physics, University of North Texas, Denton, TX 76203, USA
Title: Electronic Transport Properties 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 and thermoelectric materials. 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 also introduce a method to examine the importance of interband coherence on electronic conductivity and test the validity of the assumption that interband scattering can be ignored in transport.
Other authors: Nardelli, Marco Buongiorno - 1. Department of Physics, University of North Texas, Denton, TX 76203, USA 2. The Santa Fe Institute, Santa Fe, NM 87501, USA Sofo, Jorge O. - 1. Department of Physics, The Pennsylvania State University, University Park, PA 16802, USA 2. Department of Materials Science and Engineering, and Materials Research Institute, The Pennsylvania State University, University Park, PA 16802, USA