First-principles study of the electronic structure and the Fermi surface in rare-earth filled skutterudites RPt4Ge12

Pascut, Gheorghe Lucian; Widom, Michael; Haule, Kristjan; Quader, Khandker F.

doi:10.1103/PhysRevB.100.125114

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, 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.

Authors:

Pascut, Gheorghe Lucian ^[1]; Widom, Michael ^[2]; Haule, Kristjan ^[3]; Quader, Khandker F. ^[4]

Rutgers Univ., Piscataway, NJ (United States); Stefan Cel Mare Univ. (USV), Suceava (Romania)
Carnegie Mellon Univ., Pittsburgh, PA (United States)
Rutgers Univ., Piscataway, NJ (United States)
Kent State Univ., Kent, OH (United States)

Publication Date:: 2019-09-05

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.

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                    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.  https://doi.org/10.1103/PhysRevB.100.125114

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                    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.  https://doi.org/10.1103/PhysRevB.100.125114.  https://www.osti.gov/servlets/purl/1593378.

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@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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Investigation of superconducting and normal-state properties of the filled-skutterudite system ${PrPt}_{4} {Ge}_{12 - x} {Sb}_{x}$

Journal Article Jeon, I. ; Huang, K. ; Yazici, D. ; ... - Physical Review B

We report a study of the superconducting and normal-state properties of the filled-skutterudite system PrPt₄Ge_{12 - x} Sb_x. Polycrystalline samples with Sb concentrations up to x = 5 were synthesized and investigated by means of x-ray diffraction, electrical resistivity, magnetic susceptibility, and specific heat measurements. We observed a suppression of superconductivity with increasing Sb substitution up to x = 4 , above which no signature of superconductivity was observed down to 140 mK. The Sommerfeld coefficient, γ , of superconducting specimens decreases with increasing x up to x = 3 , suggesting that superconductivity may depend on the density ofmore »« less
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https://doi.org/10.1103/PhysRevB.93.104507

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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

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Multiband superconductivity in PrPt 4 Ge 12 single crystals journal, February 2013

Treatment of 4 f states of the rare earths: The case study of TbN journal, May 2014

Evidence for time-reversal symmetry breaking in superconducting PrPt 4 Ge 12 journal, July 2010

Generalized Gradient Approximation Made Simple journal, October 1996

Probing the superconductivity of PrPt 4 Ge 12 through Ce substitution journal, January 2014

Investigation of superconducting and normal-state properties of the filled-skutterudite system PrPt 4 Ge 12 − x Sb x journal, March 2016

Comparative photoemission studies on the superconducting gap of the filled skutterudite superconductors LaPt 4 Ge 12 and PrPt 4 Ge 12 journal, July 2012

Electronic structure of solids with WIEN2k journal, November 2010

Novel strongly correlated electron states in filled skutterudite lanthanide osmium antimonides journal, April 2005

High-pressure synthesis and exotic heavy-fermion behaviour of the filled skutterudite SmPt 4 Ge 12 journal, October 2010

Superconducting and Magnetic Properties of Filled Skutterudite Compounds RERu 4 Sb 12 (RE=La, Ce, Pr, Nd and Eu) journal, March 2000

Some properties of semiconducting IrSb 3 journal, August 1994

Superconductivity in Novel Ge-Based Skutterudites: { Sr , Ba } Pt 4 Ge 12 journal, November 2007

Filled skutterudite antimonides: Electron crystals and phonon glasses journal, December 1997

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Electron-phonon superconductivity in the filled skutterudites LaRu 4 P 12 , LaRu 4 As 12 , and LaPt 4 Ge 12 journal, June 2017

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

Novel features in filled skutterudites containing rare-earth elements with a plural number of 4f-electrons journal, April 2009

Measurement of the Superconducting Energy Gap and Fermi Velocity in Single-Crystal Lead Films by Electron Tunneling journal, September 1971

Electronic structure of SrPt 4 Ge 12 : Combined photoelectron spectroscopy and band structure study journal, August 2009

Limits of the upper critical field in dirty two-gap superconductors journal, June 2007

Possible Octupole Ordering in Phase II of SmRu 4 P 12 Suggested from Elastic Constants journal, August 2005

Superfluid Density and Energy Gap Function of Superconducting PrPt 4 Ge 12 journal, September 2009

High-throughput electronic band structure calculations: Challenges and tools journal, August 2010

Density-functional theory and NiO photoemission spectra journal, December 1993

Strongly correlated electron phenomena in Pr-based filled skutterudite compounds journal, March 2007

The Unconventional Superconductivity of Skutterudite PrOs 4 Sb 12 : Time-Reversal Symmetry Breaking and Adjacent Field-Induced Quadrupole Ordering journal, May 2007

Dynamical mean-field theory within the full-potential methods: Electronic structure of CeIrIn 5 , CeCoIn 5 , and CeRhIn 5 journal, May 2010

Superconductivity and heavy fermion behavior in PrOs 4 Sb 12 journal, February 2002

Topological insulators in filled skutterudites journal, April 2012

Better thermoelectrics through glass-like crystals journal, November 2015

Evidence for two superconducting gaps in the unconventional superconductor PrPt 4 Ge 12 journal, November 2012

Two-band superconductor magnesium diboride journal, November 2008

Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials journal, May 1996

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Tunneling Investigation of Energy-Gap Anisotropy in Superconducting Bulk Pb journal, October 1969

Multiband superconductivity in the correlated electron filled skutterudite system Pr 1 − x Ce x Pt 4 Ge 12 journal, October 2016

Structural predictions for Correlated Electron Materials Using the Functional Dynamical Mean Field Theory Approach journal, April 2018

Metal-Insulator Transition in PrRu 4 P 12 with Skutterudite Structure journal, October 1997

Dirac Point Degenerate with Massive Bands at a Topological Quantum Critical Point journal, February 2011

Physical properties and valence state of cerium in the filled skutterudite CePt 4 Ge 12 journal, November 2011

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Fermi surface of IrTe 2 in the valence-bond state as determined by quantum oscillations journal, March 2015

Superconductivity of Metallic Boron in MgB 2 journal, May 2001

Correlated Electron Phenomena in Ce- and Pr-based Filled Skutterudite Arsenides and Antimonides journal, January 2008

de Haas–van Alphen effect and Fermi surface properties of single-crystal CrB 2 journal, October 2013

Filled platinum germanium skutterudites MPt4Ge12 (M = Sr, Ba, La—Nd, Sm, Eu): crystal structure and chemical bonding journal, January 2010

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Effect of partial void filling on the lattice thermal conductivity of skutterudites journal, July 1998

Heavy Fermion Superconductivity in the Filled Skutterudite Compound PrOs 4 Sb 12 journal, January 2002

Charge-Doping-Driven Evolution of Magnetism and Non-Fermi-Liquid Behavior in the Filled Skutterudite CePt 4 Ge 12 − x Sb x journal, December 2012

Numerical extraction of de Haas–van Alphen frequencies from calculated band energies journal, February 2012

Non-Fermi Liquid-Like Behavior in a Heavy Lanthanide Compound YbFe 4 P 12 with Filled Skutterudite Structure Probed by 31 P-NMR journal, June 2006

Fermi surface studies of the skutterudite superconductors LaPt 4 Ge 12 and PrPt 4 Ge 12 journal, June 2019

Inhomogeneous Electron Gas journal, November 1964

LaFe 4 P 12 with filled CoAs 3 -type structure and isotypic lanthanoid–transition metal polyphosphides journal, November 1977

Superconducting Characteristics of Filled Skutterudites LaPt 4 Ge 12 and PrPt 4 Ge 12 : 73 Ge-NQR/NMR Studies journal, June 2010

Thermal properties and electronic structure of superconducting germanide skutterudites and : a multi-band perspective journal, June 2016

Two-band superconductivity in Pb from ab initio calculations journal, February 2007

Superconductivity in the Platinum Germanides MPt 4 Ge 12 ( M = Rare − Earth or Alkaline-Earth Metal) with Filled Skutterudite Structure journal, January 2008

Multiple ordered phases in the filled skutterudite compound Pr Os 4 As 12 journal, April 2006

Electrical, Magnetic and NMR Studies of Ge-Based Filled Skutterudites R Pt 4 Ge 12 ( R =La, Ce, Pr, Nd) journal, December 2008

Low temperature properties of the filled skutterudite CeFe 4 Sb 12 journal, April 1995

Electronic Structure of the Novel Filled Skutterudite PrPt 4 Ge 12 Superconductor journal, December 2010

Recent photoemission studies on MgB2 and related materials journal, June 2007

Superconducting gap structure of the skutterudite LaPt 4 Ge 12 probed by specific heat and thermal transport journal, August 2016

The Fermi surface and sheet-dependent superconducting gap of MgB2 journal, October 2004

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

Multiband superconductivity in PrPt $_{4}$ Ge $_{12}$ single crystals
journal, February 2013

Treatment of $4 f$ states of the rare earths: The case study of TbN
journal, May 2014

Evidence for time-reversal symmetry breaking in superconducting ${PrPt}_{4} {Ge}_{12}$
journal, July 2010

Generalized Gradient Approximation Made Simple
journal, October 1996

Probing the superconductivity of ${PrPt}_{4} {Ge}_{12}$ through Ce substitution
journal, January 2014

Investigation of superconducting and normal-state properties of the filled-skutterudite system ${PrPt}_{4} {Ge}_{12 - x} {Sb}_{x}$
journal, March 2016

Comparative photoemission studies on the superconducting gap of the filled skutterudite superconductors LaPt $_{4}$ Ge $_{12}$ and PrPt $_{4}$ Ge $_{12}$
journal, July 2012

Electronic structure of solids with WIEN2k
journal, November 2010

Novel strongly correlated electron states in filled skutterudite lanthanide osmium antimonides
journal, April 2005

High-pressure synthesis and exotic heavy-fermion behaviour of the filled skutterudite SmPt ₄ Ge ₁₂
journal, October 2010

Superconducting and Magnetic Properties of Filled Skutterudite Compounds RERu ₄ Sb ₁₂ (RE=La, Ce, Pr, Nd and Eu)
journal, March 2000

Some properties of semiconducting IrSb ₃
journal, August 1994

Superconductivity in Novel Ge-Based Skutterudites: ${Sr, Ba} {Pt}_{4} {Ge}_{12}$
journal, November 2007

Filled skutterudite antimonides: Electron crystals and phonon glasses
journal, December 1997

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Electron-phonon superconductivity in the filled skutterudites ${LaRu}_{4} P_{12}, {LaRu}_{4} {As}_{12}$ , and ${LaPt}_{4} {Ge}_{12}$
journal, June 2017

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Novel features in filled skutterudites containing rare-earth elements with a plural number of 4f-electrons
journal, April 2009

Measurement of the Superconducting Energy Gap and Fermi Velocity in Single-Crystal Lead Films by Electron Tunneling
journal, September 1971

Electronic structure of ${SrPt}_{4} {Ge}_{12}$ : Combined photoelectron spectroscopy and band structure study
journal, August 2009

Limits of the upper critical field in dirty two-gap superconductors
journal, June 2007

Possible Octupole Ordering in Phase II of SmRu ₄ P ₁₂ Suggested from Elastic Constants
journal, August 2005

Superfluid Density and Energy Gap Function of Superconducting ${PrPt}_{4} {Ge}_{12}$
journal, September 2009

High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010

Density-functional theory and NiO photoemission spectra
journal, December 1993

Strongly correlated electron phenomena in Pr-based filled skutterudite compounds
journal, March 2007

The Unconventional Superconductivity of Skutterudite PrOs ₄ Sb ₁₂ : Time-Reversal Symmetry Breaking and Adjacent Field-Induced Quadrupole Ordering
journal, May 2007

Dynamical mean-field theory within the full-potential methods: Electronic structure of ${CeIrIn}_{5}$ , ${CeCoIn}_{5}$ , and ${CeRhIn}_{5}$
journal, May 2010

Superconductivity and heavy fermion behavior in ${PrOs}_{4} {Sb}_{12}$
journal, February 2002

Topological insulators in filled skutterudites
journal, April 2012

Better thermoelectrics through glass-like crystals
journal, November 2015

Evidence for two superconducting gaps in the unconventional superconductor PrPt ₄ Ge ₁₂
journal, November 2012

Two-band superconductor magnesium diboride
journal, November 2008

Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials
journal, May 1996

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Tunneling Investigation of Energy-Gap Anisotropy in Superconducting Bulk Pb
journal, October 1969

Multiband superconductivity in the correlated electron filled skutterudite system ${Pr}_{1 - x} {Ce}_{x} {Pt}_{4} {Ge}_{12}$
journal, October 2016

Structural predictions for Correlated Electron Materials Using the Functional Dynamical Mean Field Theory Approach
journal, April 2018

Metal-Insulator Transition in ${PrRu}_{4} P_{12}$ with Skutterudite Structure
journal, October 1997

Dirac Point Degenerate with Massive Bands at a Topological Quantum Critical Point
journal, February 2011

Physical properties and valence state of cerium in the filled skutterudite CePt ₄ Ge ₁₂
journal, November 2011

Rare-earth pnictides and chalcogenides from first-principles
journal, May 2016

Fermi surface of ${IrTe}_{2}$ in the valence-bond state as determined by quantum oscillations
journal, March 2015

Superconductivity of Metallic Boron in ${MgB}_{2}$
journal, May 2001

Correlated Electron Phenomena in Ce- and Pr-based Filled Skutterudite Arsenides and Antimonides
journal, January 2008

de Haas–van Alphen effect and Fermi surface properties of single-crystal CrB $_{2}$
journal, October 2013

Filled platinum germanium skutterudites MPt4Ge12 (M = Sr, Ba, La—Nd, Sm, Eu): crystal structure and chemical bonding
journal, January 2010

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Effect of partial void filling on the lattice thermal conductivity of skutterudites
journal, July 1998

Heavy Fermion Superconductivity in the Filled Skutterudite Compound PrOs ₄ Sb ₁₂
journal, January 2002

Charge-Doping-Driven Evolution of Magnetism and Non-Fermi-Liquid Behavior in the Filled Skutterudite ${CePt}_{4} {Ge}_{12 - x} {Sb}_{x}$
journal, December 2012

Numerical extraction of de Haas–van Alphen frequencies from calculated band energies
journal, February 2012

Non-Fermi Liquid-Like Behavior in a Heavy Lanthanide Compound YbFe ₄ P ₁₂ with Filled Skutterudite Structure Probed by ³¹ P-NMR
journal, June 2006

Fermi surface studies of the skutterudite superconductors ${LaPt}_{4} {Ge}_{12}$ and ${PrPt}_{4} {Ge}_{12}$
journal, June 2019

Inhomogeneous Electron Gas
journal, November 1964

LaFe ₄ P ₁₂ with filled CoAs ₃ -type structure and isotypic lanthanoid–transition metal polyphosphides
journal, November 1977

Superconducting Characteristics of Filled Skutterudites LaPt ₄ Ge ₁₂ and PrPt ₄ Ge ₁₂ : ⁷³ Ge-NQR/NMR Studies
journal, June 2010

Thermal properties and electronic structure of superconducting germanide skutterudites and : a multi-band perspective
journal, June 2016

Two-band superconductivity in Pb from ab initio calculations
journal, February 2007

Superconductivity in the Platinum Germanides ${MPt}_{4} {Ge}_{12}$ ( $M = Rare − Earth$ or Alkaline-Earth Metal) with Filled Skutterudite Structure
journal, January 2008

Multiple ordered phases in the filled skutterudite compound $\Pr {Os}_{4} {As}_{12}$
journal, April 2006

Electrical, Magnetic and NMR Studies of Ge-Based Filled Skutterudites R Pt ₄ Ge ₁₂ ( R =La, Ce, Pr, Nd)
journal, December 2008

Low temperature properties of the filled skutterudite CeFe ₄ Sb ₁₂
journal, April 1995

Electronic Structure of the Novel Filled Skutterudite PrPt ₄ Ge ₁₂ Superconductor
journal, December 2010

Recent photoemission studies on MgB2 and related materials
journal, June 2007

Superconducting gap structure of the skutterudite ${LaPt}_{4} {Ge}_{12}$ probed by specific heat and thermal transport
journal, August 2016

The Fermi surface and sheet-dependent superconducting gap of MgB2
journal, October 2004