Multiband semimetallic electronic structure of superconducting Ta2PdSe5

Singh, David Joseph

doi:10.1371/journal.pone.0123667

Title: Multiband semimetallic electronic structure of superconducting Ta₂PdSe₅

Abstract

We report the electronic structure and related properties of the superconductor Ta₂PdSe₅ as determined from density functional calculations. The Fermi surface has two disconnected sheets, both derived from bands of primarily chalcogenide p states. These are a corrugated hole cylinder and a heavier complex shaped electron sheet. The sheets contain 0.048 holes and a compensating number of electrons per formula unit, making the material a semimetallic superconductor. The results support the presence of two band superconductivity, although a discrepancy in the specific heat is noted. This discrepancy is discussed as a possible consequence of Pd deficiency in samples.

Authors:

Singh, David Joseph ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Fri Apr 24 00:00:00 EDT 2015

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1185902

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: PLoS ONE

Additional Journal Information:: Journal Volume: 10; Journal Issue: 4; Journal ID: ISSN 1932-6203

Publisher:: Public Library of Science

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Singh, David Joseph. Multiband semimetallic electronic structure of superconducting Ta2PdSe5.  United States: N. p., 2015. 
Web.  doi:10.1371/journal.pone.0123667.

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                    Singh, David Joseph. Multiband semimetallic electronic structure of superconducting Ta2PdSe5.  United States.  https://doi.org/10.1371/journal.pone.0123667

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                    Singh, David Joseph. Fri .  
"Multiband semimetallic electronic structure of superconducting Ta2PdSe5".  United States.  https://doi.org/10.1371/journal.pone.0123667.  https://www.osti.gov/servlets/purl/1185902.

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@article{osti_1185902,

  title        = {Multiband semimetallic electronic structure of superconducting Ta2PdSe5},

  author       = {Singh, David Joseph},

  abstractNote = {We report the electronic structure and related properties of the superconductor Ta2PdSe5 as determined from density functional calculations. The Fermi surface has two disconnected sheets, both derived from bands of primarily chalcogenide p states. These are a corrugated hole cylinder and a heavier complex shaped electron sheet. The sheets contain 0.048 holes and a compensating number of electrons per formula unit, making the material a semimetallic superconductor. The results support the presence of two band superconductivity, although a discrepancy in the specific heat is noted. This discrepancy is discussed as a possible consequence of Pd deficiency in samples.},

  doi          = {10.1371/journal.pone.0123667},

  journal      = {PLoS ONE},

  number       = 4,

  volume       = 10,

  place        = {United States},

  year         = {Fri Apr 24 00:00:00 EDT 2015},

  month        = {Fri Apr 24 00:00:00 EDT 2015}

}

Copy to clipboard

Journal Article:

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https://doi.org/10.1371/journal.pone.0123667

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Cited by: 6 works

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Figures / Tables:

Table 1: Structure of Ta₂PdSe₅ based on relaxation of the atomic coordinates using the experimental lattice parameters, spacegroup 12,C2/m, a = 12.801 Å, b = 18.7554 Å, c = 3.117 Å, γ = 114.7266°. “b.v.” denotes the bond-valence sum.

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Works referenced in this record:

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Journal of the American Chemical Society, Vol. 135, Issue 35
DOI: 10.1021/ja4062079

Superconductivity with extremely large upper critical fields in Nb2Pd0.81S5
journal, March 2013

Zhang, Q.; Li, G.; Rhodes, D.
Scientific Reports, Vol. 3, Issue 1
DOI: 10.1038/srep01446

Very high upper critical fields in MgB ₂ produced by selective tuning of impurity scattering
journal, December 2003

Gurevich, A.; Patnaik, S.; Braccini, V.
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Works referencing / citing this record:

Data from: Multiband semimetallic electronic structure of superconducting Ta2PdSe5
dataset, April 2015

Singh, David Joseph
Dryad Digital Repository-Supplementary information for journal article at DOI: 10.1371/journal.pone.0123667, 1 file (821.4 Mb)
DOI: 10.5061/dryad.g92c4

Data from: Multiband semimetallic electronic structure of superconducting Ta2PdSe5
dataset, April 2015

Singh, David Joseph
Dryad Digital Repository-Supplementary information for journal article at DOI: 10.1371/journal.pone.0123667, 1 file (821.4 Mb)
DOI: 10.5061/dryad.g92c4

Dramatically Enhanced Superconductivity in Elemental Bismuth from Excitonic Fluctuation Exchange
journal, September 2017

Koley, S.; Laad, M. S.; Taraphder, A.
Scientific Reports, Vol. 7, Issue 1
DOI: 10.1038/s41598-017-11269-y

Figures / Tables found in this record:

Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

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Title: Multiband semimetallic electronic structure of superconducting Ta2PdSe5

Abstract

Citation Formats

Figures / Tables:

Possible high- T c superconductivity mediated by antiferromagnetic spin fluctuations in systems with Fermi surface pockets journal, June 2001

Generalized Gradient Approximation Made Simple journal, October 1996

Ground-state properties of lanthanum: Treatment of extended-core states journal, March 1991

Superconductivity with extremely large upper critical fields in Nb2Pd0.81S5 journal, March 2013

Effect of selenium doping on the superconductivity of Nb 2 Pd(S 1 − x Se x ) 5 journal, September 2013

Upper Limit for the Critical Field in Hard Superconductors journal, September 1962

Very high upper critical fields in MgB 2 produced by selective tuning of impurity scattering journal, December 2003

Electronic structure, disconnected Fermi surfaces and antiferromagnetism in the layered pnictide superconductor Na x Ba 1− x Ti 2 Sb 2 O journal, December 2012

Temperature and Purity Dependence of the Superconducting Critical Field, H c 2 . III. Electron Spin and Spin-Orbit Effects journal, July 1966

Unconventional Superconductivity with a Sign Reversal in the Order Parameter of LaFeAsO 1 − x F x journal, July 2008

Multiband superconductivity of Ta 4 Pd 3 Te 16 from Te p states journal, October 2014

Superconducting Fiber with Transition Temperature up to 7.43 K in Nb 2 Pd x S 5−δ (0.6 < x <1) journal, August 2013

Mixed State of a Dirty Two-Band Superconductor: Application to M g B 2 journal, April 2003

Anomalous metallic state and anisotropic multiband superconductivity in Nb 3 Pd 0.7 Se 7 journal, July 2013

Unconventional Pairing Originating from the Disconnected Fermi Surfaces of Superconducting LaFeAsO 1 − x F x journal, August 2008

Bardeen-Cooper-Schrieffer Theory of Superconductivity in the Case of Overlapping Bands journal, December 1959

Two-band superconductivity in LaFeAsO0.89F0.11 at very high magnetic fields journal, May 2008

Enhancement of the upper critical field by nonmagnetic impurities in dirty two-gap superconductors journal, May 2003

Controllable spin-orbit coupling and its influence on the upper critical field in the chemically doped quasi-one-dimensional Nb 2 PdS 5 superconductor journal, September 2014

Upper critical field and the Fulde-Ferrel-Larkin-Ovchinnikov transition in multiband superconductors journal, November 2010

Density Functional Study of LaFeAsO 1 − x F x : A Low Carrier Density Superconductor Near Itinerant Magnetism journal, June 2008

Superconductivity at 6 K and the Violation of Pauli Limit in Ta 2 Pd x S 5 journal, February 2014

BoltzTraP. A code for calculating band-structure dependent quantities journal, July 2006

Superconductivity in Transition Metals journal, January 1963

A review of two-band superconductivity: materials and effects on the thermodynamic and reversible mixed-state properties journal, February 2013

Robust superconductivity with large upper critical field in Nb 2 PdS 5 journal, June 2014

Enhanced upper critical fields in a new quasi-one-dimensional superconductor Nb 2 Pd x Se 5 journal, December 2013

Some substitutional chemistry in known ternary and quaternary chalcogenides journal, October 1986

Superconductivity in M g B 2 : Clean or Dirty? journal, August 2002

Electronic structure and upper critical field of superconducting Ta 2 PdS 5 journal, November 2013

Data from: Multiband semimetallic electronic structure of superconducting Ta2PdSe5 dataset, April 2015

BoltzTraP. A code for calculating band-structure dependent quantities dataset, January 2019

BoltzTraP. A code for calculating band-structure dependent quantities dataset, January 2019

Superconductivity with extremely large upper critical fields in Nb2Pd0.81S5 text, January 2013

Effect of Selenium doping on the superconductivity of Nb$_2$Pd(S$_{1-x}$Se$_x$)$_5$ text, January 2013

Electronic Structure and Upper Critical Field of Superconducting Ta$_2$PdS$_5$ text, January 2013

Enhancement of the upper critical field by nonmagnetic impurities in dirty two-gap superconductors text, January 2002

Data from: Multiband semimetallic electronic structure of superconducting Ta2PdSe5 dataset, April 2015

Some substitutional chemistry in known ternary and quaternary chalcogenides journal, October 1986

Synthesis, structure, and transport properties of tantalum nickel selenide (Ta2NiSe7) and tantalum platinum selenide (Ta2PtSe7) journal, November 1986

Superconducting Fiber with Transition Temperature up to 7.43 K in Nb 2 Pd x S 5−δ (0.6 < x <1) journal, August 2013

Superconductivity with extremely large upper critical fields in Nb2Pd0.81S5 journal, March 2013

Very high upper critical fields in MgB 2 produced by selective tuning of impurity scattering journal, December 2003

Electronic structure, disconnected Fermi surfaces and antiferromagnetism in the layered pnictide superconductor Na$_x$Ba$_{1-x}$Ti$_2$Sb$_2$O text, January 2012

Anomalous metallic state and anisotropic multiband superconductivity in Nb3Pd0.7Se7 text, January 2013

A review of two-band superconductivity: materials and effects on the thermodynamic and reversible mixed-state properties text, January 2014

Data from: Multiband semimetallic electronic structure of superconducting Ta2PdSe5 dataset, April 2015

Data from: Multiband semimetallic electronic structure of superconducting Ta2PdSe5 dataset, April 2015

Dramatically Enhanced Superconductivity in Elemental Bismuth from Excitonic Fluctuation Exchange journal, September 2017

Title: Multiband semimetallic electronic structure of superconducting Ta₂PdSe₅

Possible high- $T_{c}$ superconductivity mediated by antiferromagnetic spin fluctuations in systems with Fermi surface pockets
journal, June 2001

Generalized Gradient Approximation Made Simple
journal, October 1996

Ground-state properties of lanthanum: Treatment of extended-core states
journal, March 1991

Superconductivity with extremely large upper critical fields in Nb2Pd0.81S5
journal, March 2013

Effect of selenium doping on the superconductivity of Nb $_{2}$ Pd(S $_{1 - x}$ Se $_{x}$ ) $_{5}$
journal, September 2013

Upper Limit for the Critical Field in Hard Superconductors
journal, September 1962

Very high upper critical fields in MgB ₂ produced by selective tuning of impurity scattering
journal, December 2003

Electronic structure, disconnected Fermi surfaces and antiferromagnetism in the layered pnictide superconductor Na _x Ba _{1− x} Ti ₂ Sb ₂ O
journal, December 2012

Temperature and Purity Dependence of the Superconducting Critical Field, $H_{c 2}$ . III. Electron Spin and Spin-Orbit Effects
journal, July 1966

Unconventional Superconductivity with a Sign Reversal in the Order Parameter of ${LaFeAsO}_{1 - x} F_{x}$
journal, July 2008

Multiband superconductivity of ${Ta}_{4} {Pd}_{3} {Te}_{16}$ from Te $p$ states
journal, October 2014

Superconducting Fiber with Transition Temperature up to 7.43 K in Nb ₂ Pd _x S _5−δ (0.6 < x <1)
journal, August 2013

Mixed State of a Dirty Two-Band Superconductor: Application to ${M g B}_{2}$
journal, April 2003

Anomalous metallic state and anisotropic multiband superconductivity in Nb $_{3}$ Pd $_{0.7}$ Se $_{7}$
journal, July 2013

Unconventional Pairing Originating from the Disconnected Fermi Surfaces of Superconducting ${LaFeAsO}_{1 - x} F_{x}$
journal, August 2008

Bardeen-Cooper-Schrieffer Theory of Superconductivity in the Case of Overlapping Bands
journal, December 1959

Two-band superconductivity in LaFeAsO0.89F0.11 at very high magnetic fields
journal, May 2008

Enhancement of the upper critical field by nonmagnetic impurities in dirty two-gap superconductors
journal, May 2003

Controllable spin-orbit coupling and its influence on the upper critical field in the chemically doped quasi-one-dimensional ${Nb}_{2} {PdS}_{5}$ superconductor
journal, September 2014

Upper critical field and the Fulde-Ferrel-Larkin-Ovchinnikov transition in multiband superconductors
journal, November 2010

Density Functional Study of ${LaFeAsO}_{1 - x} F_{x}$ : A Low Carrier Density Superconductor Near Itinerant Magnetism
journal, June 2008

Superconductivity at 6 K and the Violation of Pauli Limit in Ta ₂ Pd _x S ₅
journal, February 2014

BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006

Superconductivity in Transition Metals
journal, January 1963

A review of two-band superconductivity: materials and effects on the thermodynamic and reversible mixed-state properties
journal, February 2013

Robust superconductivity with large upper critical field in Nb ₂ PdS ₅
journal, June 2014

Enhanced upper critical fields in a new quasi-one-dimensional superconductor Nb ₂ Pd _x Se ₅
journal, December 2013

Some substitutional chemistry in known ternary and quaternary chalcogenides
journal, October 1986

Superconductivity in ${M g B}_{2}$ : Clean or Dirty?
journal, August 2002

Electronic structure and upper critical field of superconducting Ta $_{2}$ PdS $_{5}$
journal, November 2013

Data from: Multiband semimetallic electronic structure of superconducting Ta2PdSe5
dataset, April 2015

BoltzTraP. A code for calculating band-structure dependent quantities
dataset, January 2019

BoltzTraP. A code for calculating band-structure dependent quantities
dataset, January 2019

Superconductivity with extremely large upper critical fields in Nb2Pd0.81S5
text, January 2013

Effect of Selenium doping on the superconductivity of Nb$_2$Pd(S$_{1-x}$Se$_x$)$_5$
text, January 2013

Electronic Structure and Upper Critical Field of Superconducting Ta$_2$PdS$_5$
text, January 2013

Enhancement of the upper critical field by nonmagnetic impurities in dirty two-gap superconductors
text, January 2002

Data from: Multiband semimetallic electronic structure of superconducting Ta2PdSe5
dataset, April 2015

Some substitutional chemistry in known ternary and quaternary chalcogenides
journal, October 1986

Synthesis, structure, and transport properties of tantalum nickel selenide (Ta2NiSe7) and tantalum platinum selenide (Ta2PtSe7)
journal, November 1986

Superconducting Fiber with Transition Temperature up to 7.43 K in Nb ₂ Pd _x S _5−δ (0.6 < x <1)
journal, August 2013

Superconductivity with extremely large upper critical fields in Nb2Pd0.81S5
journal, March 2013

Very high upper critical fields in MgB ₂ produced by selective tuning of impurity scattering
journal, December 2003

Electronic structure, disconnected Fermi surfaces and antiferromagnetism in the layered pnictide superconductor Na$_x$Ba$_{1-x}$Ti$_2$Sb$_2$O
text, January 2012

Anomalous metallic state and anisotropic multiband superconductivity in Nb3Pd0.7Se7
text, January 2013

A review of two-band superconductivity: materials and effects on the thermodynamic and reversible mixed-state properties
text, January 2014

Data from: Multiband semimetallic electronic structure of superconducting Ta2PdSe5
dataset, April 2015

Data from: Multiband semimetallic electronic structure of superconducting Ta2PdSe5
dataset, April 2015

Dramatically Enhanced Superconductivity in Elemental Bismuth from Excitonic Fluctuation Exchange
journal, September 2017