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Title: First-principles study of the electronic structure and the Fermi surface in rare-earth filled skutterudites R Pt 4 Ge 12

Abstract

Experiments on rare-earth filled skutterudites demonstrate an intriguing array of thermodynamic, transport, and superconducting properties, and bring to fore theoretical challenges posed by f-electron systems. First-principle calculations based density functional theory and its extensions for strongly correlated systems such as the Hubbard U correction, provide valuable information about electronic structure that can be used to understand experiments. We present a comprehensive study of the electronic structure and Fermi surface of a series of rare-earth filled skutterudites, RPt 4Ge 12 (where R = La, Ce, Pr), aimed at shedding light on: consequences of progressive increase of f-orbital occupancy in the series; the effects of the Hubbard parameter U; and the Fermi surfaces, band structures, and densities of states. The calculated Fermi surfaces may be relevant to the question of multiband versus single-band superconductivity. Computed densities of states qualitatively explain the available resonant photoemission spectroscopy experiments, and (together with available specific heat measurements) provide estimates of the effective masses. We also show the existence of pseudogaps in the total density of states which may be relevant for the thermoelectric properties of these systems.

Authors:
 [1];  [2];  [3];  [4]
  1. Rutgers Univ., Piscataway, NJ (United States); Stefan Cel Mare Univ. (USV), Suceava (Romania)
  2. Carnegie Mellon Univ., Pittsburgh, PA (United States)
  3. Rutgers Univ., Piscataway, NJ (United States)
  4. Kent State Univ., Kent, OH (United States)
Publication Date:
Research Org.:
Carnegie Mellon Univ., Pittsburgh, PA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1593378
Alternate Identifier(s):
OSTI ID: 1560718
Grant/Contract Number:  
SC0014506; GBMF5305
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 100; Journal Issue: 12; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Pascut, Gheorghe Lucian, Widom, Michael, Haule, Kristjan, and Quader, Khandker F. First-principles study of the electronic structure and the Fermi surface in rare-earth filled skutterudites RPt4Ge12. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.100.125114.
Pascut, Gheorghe Lucian, Widom, Michael, Haule, Kristjan, & Quader, Khandker F. First-principles study of the electronic structure and the Fermi surface in rare-earth filled skutterudites RPt4Ge12. United States. doi:10.1103/PhysRevB.100.125114.
Pascut, Gheorghe Lucian, Widom, Michael, Haule, Kristjan, and Quader, Khandker F. Thu . "First-principles study of the electronic structure and the Fermi surface in rare-earth filled skutterudites RPt4Ge12". United States. doi:10.1103/PhysRevB.100.125114.
@article{osti_1593378,
title = {First-principles study of the electronic structure and the Fermi surface in rare-earth filled skutterudites RPt4Ge12},
author = {Pascut, Gheorghe Lucian and Widom, Michael and Haule, Kristjan and Quader, Khandker F.},
abstractNote = {Experiments on rare-earth filled skutterudites demonstrate an intriguing array of thermodynamic, transport, and superconducting properties, and bring to fore theoretical challenges posed by f-electron systems. First-principle calculations based density functional theory and its extensions for strongly correlated systems such as the Hubbard U correction, provide valuable information about electronic structure that can be used to understand experiments. We present a comprehensive study of the electronic structure and Fermi surface of a series of rare-earth filled skutterudites, RPt4Ge12 (where R = La, Ce, Pr), aimed at shedding light on: consequences of progressive increase of f-orbital occupancy in the series; the effects of the Hubbard parameter U; and the Fermi surfaces, band structures, and densities of states. The calculated Fermi surfaces may be relevant to the question of multiband versus single-band superconductivity. Computed densities of states qualitatively explain the available resonant photoemission spectroscopy experiments, and (together with available specific heat measurements) provide estimates of the effective masses. We also show the existence of pseudogaps in the total density of states which may be relevant for the thermoelectric properties of these systems.},
doi = {10.1103/PhysRevB.100.125114},
journal = {Physical Review B},
number = 12,
volume = 100,
place = {United States},
year = {2019},
month = {9}
}

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