Density-Functional Theory of Thermoelectric Phenomena

ORAL

Abstract

Thermoelectric phenomena play an important role in the development of sustainable energy sources. We have introduced a non-equilibrium density-functional theory of local temperature and associated energy density that is particularly suited for the study of thermoelectric phenomena from first principles [1]. This theory rests on a local temperature field coupled to the energy-density operator. We identify the excess energy density, in addition to the charge density, as fundamental variable. These densities are obtained from an effective non-interacting Kohn-Sham system. We show that the Schr{\"o}dinger equation for the Kohn-Sham system features a spatially varying mass representing the effect of local temperature variations. Furthermore we discuss strategies to approximate the Kohn-Sham potential and the spatially varying mass emerging in the Kohn-Sham equation. \\[4pt] [1] arXiv:1308.2311

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Authors

  • Florian G. Eich

    Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211

  • Mark Neubauer

    University of Missouri-Columbia, Southern Illinois University Carbondale, Indiana University, Purdue University, Argonne National Laboratory, University of Missouri, College of Physics Science, Qingda University, Qingdao, 266071, China, Indian Institute of Science, Bangalore, India, University of Massachusetts Amherst, Iowa State University, Technical University of Denmark, University of Missouri - Columbia, University of California - San Diego, La Jolla, CA 92093, Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211, Department of Physics and Astronomy, University of Missouri-Columbia, University of Missouri, Columbia, MO, Department of Physics and Department of Biochemistry, University of Missouri, Columbia, MO 65211, Department of Chemistry, University of North Carolina, Chapel Hill, NC 27599-3290, Univ of Missouri - Columbia, Duke University, Shanghai Jiaotong University, Ames Laboratory, U.S. DOE, Texas Center of Superconductivity and the Department of Physics, University of Houston, Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, 66036, Russia, Oak Ridge National Laboratory, NIST Center for Neutron Research, MU Research Reactor, Ames Laboratory and Dep. of Physics and Astronomy, Iowa State University, AmesAmes Laboratory and Dep. of Physics and Astronomy, Iowa State University, HFIR, Oak Ridge National Laboratory, University of Illinois at Urbana-Champaign

  • Mark Neubauer

    University of Missouri-Columbia, Southern Illinois University Carbondale, Indiana University, Purdue University, Argonne National Laboratory, University of Missouri, College of Physics Science, Qingda University, Qingdao, 266071, China, Indian Institute of Science, Bangalore, India, University of Massachusetts Amherst, Iowa State University, Technical University of Denmark, University of Missouri - Columbia, University of California - San Diego, La Jolla, CA 92093, Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211, Department of Physics and Astronomy, University of Missouri-Columbia, University of Missouri, Columbia, MO, Department of Physics and Department of Biochemistry, University of Missouri, Columbia, MO 65211, Department of Chemistry, University of North Carolina, Chapel Hill, NC 27599-3290, Univ of Missouri - Columbia, Duke University, Shanghai Jiaotong University, Ames Laboratory, U.S. DOE, Texas Center of Superconductivity and the Department of Physics, University of Houston, Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, 66036, Russia, Oak Ridge National Laboratory, NIST Center for Neutron Research, MU Research Reactor, Ames Laboratory and Dep. of Physics and Astronomy, Iowa State University, AmesAmes Laboratory and Dep. of Physics and Astronomy, Iowa State University, HFIR, Oak Ridge National Laboratory, University of Illinois at Urbana-Champaign