Beyond the constant relaxation time

ORAL

Abstract

Over the years, first principles calculations have become a complementary tool for the experimental research aiming to discover high-performance thermoelectrics. This has greatly improved the understanding of the transport properties and has advanced optimization strategies based on “band engineering” [1,2]. In most cases, the constant relaxation time approximation has been used without much analysis. We investigated the limits of the approximations for the relaxation time in the electronic transport coefficients properties of well know TE materials by considering different models that include energy and temperature dependence. Transport coefficients have been computed using the recently developed PAOFLOW package (http://aflowlib.org/src/paoflow/).

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Presenters

  • Ilaria Siloi

    Physics, University of North Texas, Denton, TX, USA

Authors

  • Ilaria Siloi

    Physics, University of North Texas, Denton, TX, USA

  • Anooja Jayaraj

    Physics, University of North Texas, Denton, TX, USA

  • Andrew R Supka

    Department of Physics and Science of Advanced Materials Program, Central Michigan University, Dept. of Physics and Science of Advanced Materials Program, Central Michigan University, Department Physics and Science of Advanced Materials Program, Central Michigan University, Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, MI, USA

  • Stefano Curtarolo

    Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Mechanical Engineering and Materials Science, Duke University, Materials Science and Engineering, Center for Materials Genomics, Duke University, Durham, NC, Center for Materials Genomics, Duke University, Duke University, Department of Mechanical Engineering and Materials Science, Duke University, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, NC, USA

  • Marco Buongiorno Nardelli

    Department of Physics and Department of Chemistry, University of North Texas, Department of Physics, University of North Texas, Denton, TX, Department of Physics, University of North Texas, Physics, University of North Texas, Denton, TX, USA, University of North Texas, Univ. North Texas

  • Marco Fornari

    Department of Physics and Science of Advanced Materials, Central Michigan University, Mt. Pleasant, MI, Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, MI, USA, Department of Physics and Science of Advanced Materials Program, Central Michigan University