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DFT+eDMFT Study of Finite-temperature Properties of Filled Skutterudite CeGe<sub>4</sub>Pt<sub>12</sub>

ORAL

Abstract

Current interest in the filled skutterudites stem from a range of observed physical phenomena, such as superconductivity, Kondo-lattice, heavy fermion, Fermi liquid behavior, etc, and due to thermoelectric properties at room temperature. Following up on our comprehensive density functional theory (DFT) study (PRB 100, 125114 (2019)) of the RPt_4Ge_12 (R=La, Ce, Pr) compounds, we have been performing temperature dependent calculations on these systems using first-principles self-consistent density functional theory with embedded-dynamical mean field theory (DFT+eDMFT). Here we present results for CeGe4Pt12, namely the temperature dependence of spectral function, density of states, hybridization, effective mass, susceptibility, and resistivity, and compare with experiments. Based on our calculations, we suggest that CeGe4Pt12 exhibits Curie-Weiss behavior at high temperature (indicating presence of local moments), a Kondo-lattice like behavior at intermediate temperatures (~80-50K), and a Fermi liquid state of screened local moments at low temperature (~10-5K).

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Presenters

  • Khandker Quader

    Physics, Kent State University, Kent, OH 44242, USA

Authors

  • Khandker Quader

    Physics, Kent State University, Kent, OH 44242, USA

  • Gheorghe Pascut

    MANSiD Research Center and Faculty of Forestry, Stefan Cel Mare University (USV), Suceava 720229, Romania

  • Kristjan Haule

    Department of Physics & Astronomy, Rutgers University, Dept. of Physics and Astronomy, Rutgers University, New Brunswick, Rutgers University, New Brunswick, Rutgers Univeristy, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States, Department of Physics and Astronomy, Rutgers University, Rutgers University, Physics, Rutgers University, Physics & Astronomy, Rutgers University, New Brunswick, NJ, USA 08854

  • Michael Widom

    Carnegie Mellon Univ, Carnegie Mellon University, Physics, Carnegie-Mellon University, Pittsburgh, PA 15213, USA