Multiband semimetallic electronic structure of superconducting Ta2PdSe5

Singh, David Joseph

doi:10.1371/journal.pone.0123667

Title: Multiband semimetallic electronic structure of superconducting Ta₂PdSe₅

Journal Article · Fri Apr 24 00:00:00 EDT 2015 · PLoS ONE

DOI:https://doi.org/10.1371/journal.pone.0123667· OSTI ID:1185902

Singh, David Joseph ^[1]

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

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.

View Accepted Manuscript (DOE)

Cite

Export

Save

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

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185902

Journal Information:: PLoS ONE, Vol. 10, Issue 4; ISSN 1932-6203

Publisher:: Public Library of ScienceCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 6 works

Citation information provided by
Web of Science

References (41)

Possible high- $T_{c}$ superconductivity mediated by antiferromagnetic spin fluctuations in systems with Fermi surface pockets Kuroki, Kazuhiko; Arita, Ryotaro Physical Review B, Vol. 64, Issue 2 https://doi.org/10.1103/PhysRevB.64.024501	journal	June 2001
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Ground-state properties of lanthanum: Treatment of extended-core states Singh, David Physical Review B, Vol. 43, Issue 8 https://doi.org/10.1103/PhysRevB.43.6388	journal	March 1991
Superconductivity with extremely large upper critical fields in Nb2Pd0.81S5 Zhang, Q.; Li, G.; Rhodes, D. Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep01446	journal	March 2013
Effect of selenium doping on the superconductivity of Nb $_{2}$ Pd(S $_{1 - x}$ Se $_{x}$ ) $_{5}$ Niu, C. Q.; Yang, J. H.; Li, Y. K. Physical Review B, Vol. 88, Issue 10 https://doi.org/10.1103/PhysRevB.88.104507	journal	September 2013
Upper Limit for the Critical Field in Hard Superconductors Clogston, A. M. Physical Review Letters, Vol. 9, Issue 6 https://doi.org/10.1103/PhysRevLett.9.266	journal	September 1962
Very high upper critical fields in MgB ₂ produced by selective tuning of impurity scattering Gurevich, A.; Patnaik, S.; Braccini, V. Superconductor Science and Technology, Vol. 17, Issue 2 https://doi.org/10.1088/0953-2048/17/2/008	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 Singh, David J. New Journal of Physics, Vol. 14, Issue 12 https://doi.org/10.1088/1367-2630/14/12/123003	journal	December 2012
Temperature and Purity Dependence of the Superconducting Critical Field, $H_{c 2}$ . III. Electron Spin and Spin-Orbit Effects Werthamer, N. R.; Helfand, E.; Hohenberg, P. C. Physical Review, Vol. 147, Issue 1 https://doi.org/10.1103/PhysRev.147.295	journal	July 1966
Unconventional Superconductivity with a Sign Reversal in the Order Parameter of ${LaFeAsO}_{1 - x} F_{x}$ Mazin, I. I.; Singh, D. J.; Johannes, M. D. Physical Review Letters, Vol. 101, Issue 5 https://doi.org/10.1103/PhysRevLett.101.057003	journal	July 2008
Multiband superconductivity of ${Ta}_{4} {Pd}_{3} {Te}_{16}$ from Te $p$ states Singh, David J. Physical Review B, Vol. 90, Issue 14 https://doi.org/10.1103/PhysRevB.90.144501	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) Yu, Hongyan; Zuo, Ming; Zhang, Lei Journal of the American Chemical Society, Vol. 135, Issue 35 https://doi.org/10.1021/ja4062079	journal	August 2013
Mixed State of a Dirty Two-Band Superconductor: Application to ${M g B}_{2}$ Koshelev, A. E.; Golubov, A. A. Physical Review Letters, Vol. 90, Issue 17 https://doi.org/10.1103/PhysRevLett.90.177002	journal	April 2003
Anomalous metallic state and anisotropic multiband superconductivity in Nb $_{3}$ Pd $_{0.7}$ Se $_{7}$ Zhang, Q. R.; Rhodes, D.; Zeng, B. Physical Review B, Vol. 88, Issue 2 https://doi.org/10.1103/PhysRevB.88.024508	journal	July 2013
Unconventional Pairing Originating from the Disconnected Fermi Surfaces of Superconducting ${LaFeAsO}_{1 - x} F_{x}$ Kuroki, Kazuhiko; Onari, Seiichiro; Arita, Ryotaro Physical Review Letters, Vol. 101, Issue 8 https://doi.org/10.1103/PhysRevLett.101.087004	journal	August 2008
Bardeen-Cooper-Schrieffer Theory of Superconductivity in the Case of Overlapping Bands Suhl, H.; Matthias, B. T.; Walker, L. R. Physical Review Letters, Vol. 3, Issue 12 https://doi.org/10.1103/PhysRevLett.3.552	journal	December 1959
Two-band superconductivity in LaFeAsO0.89F0.11 at very high magnetic fields Hunte, F.; Jaroszynski, J.; Gurevich, A. Nature, Vol. 453, Issue 7197 https://doi.org/10.1038/nature07058	journal	May 2008
Enhancement of the upper critical field by nonmagnetic impurities in dirty two-gap superconductors Gurevich, A. Physical Review B, Vol. 67, Issue 18 https://doi.org/10.1103/PhysRevB.67.184515	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 Zhou, N.; Xu, Xiaofeng; Wang, J. R. Physical Review B, Vol. 90, Issue 9 https://doi.org/10.1103/PhysRevB.90.094520	journal	September 2014
Upper critical field and the Fulde-Ferrel-Larkin-Ovchinnikov transition in multiband superconductors Gurevich, A. Physical Review B, Vol. 82, Issue 18 https://doi.org/10.1103/PhysRevB.82.184504	journal	November 2010
Density Functional Study of ${LaFeAsO}_{1 - x} F_{x}$ : A Low Carrier Density Superconductor Near Itinerant Magnetism Singh, D. J.; Du, M. -H. Physical Review Letters, Vol. 100, Issue 23 https://doi.org/10.1103/PhysRevLett.100.237003	journal	June 2008
Superconductivity at 6 K and the Violation of Pauli Limit in Ta ₂ Pd _x S ₅ Lu, Yangfan; Takayama, Tomohiro; Bangura, Alimamy F. Journal of the Physical Society of Japan, Vol. 83, Issue 2 https://doi.org/10.7566/JPSJ.83.023702	journal	February 2014
BoltzTraP. A code for calculating band-structure dependent quantities Madsen, Georg K. H.; Singh, David J. Computer Physics Communications, Vol. 175, Issue 1 https://doi.org/10.1016/j.cpc.2006.03.007	journal	July 2006
Superconductivity in Transition Metals Kondo, Jun Progress of Theoretical Physics, Vol. 29, Issue 1 https://doi.org/10.1143/PTP.29.1	journal	January 1963
A review of two-band superconductivity: materials and effects on the thermodynamic and reversible mixed-state properties Zehetmayer, M. Superconductor Science and Technology, Vol. 26, Issue 4 https://doi.org/10.1088/0953-2048/26/4/043001	journal	February 2013
Robust superconductivity with large upper critical field in Nb ₂ PdS ₅ Jha, Rajveer; Tiwari, Brajesh; Rani, Poonam Journal of Applied Physics, Vol. 115, Issue 21 https://doi.org/10.1063/1.4881278	journal	June 2014
Enhanced upper critical fields in a new quasi-one-dimensional superconductor Nb ₂ Pd _x Se ₅ Khim, Seunghyun; Lee, Bumsung; Choi, Ki-Young New Journal of Physics, Vol. 15, Issue 12 https://doi.org/10.1088/1367-2630/15/12/123031	journal	December 2013
Some substitutional chemistry in known ternary and quaternary chalcogenides Squattrito, Philip J.; Sunshine, Steven A.; Ibers, James A. Journal of Solid State Chemistry, Vol. 64, Issue 3 https://doi.org/10.1016/0022-4596(86)90070-8	journal	October 1986
Superconductivity in ${M g B}_{2}$ : Clean or Dirty? Mazin, I. I.; Andersen, O. K.; Jepsen, O. Physical Review Letters, Vol. 89, Issue 10 https://doi.org/10.1103/PhysRevLett.89.107002	journal	August 2002
Electronic structure and upper critical field of superconducting Ta $_{2}$ PdS $_{5}$ Singh, David J. Physical Review B, Vol. 88, Issue 17 https://doi.org/10.1103/PhysRevB.88.174508	journal	November 2013
Data from: Multiband semimetallic electronic structure of superconducting Ta2PdSe5 Singh, David Joseph Dryad Digital Repository-Supplementary information for journal article at DOI: 10.1371/journal.pone.0123667, 1 file (821.4 Mb) https://doi.org/10.5061/dryad.g92c4	dataset	April 2015
BoltzTraP. A code for calculating band-structure dependent quantities Madsen, Georg K. H. Mendeley https://doi.org/10.17632/9gx4dy6j9c.1	dataset	January 2019
BoltzTraP. A code for calculating band-structure dependent quantities Madsen, Georg K. H. Mendeley https://doi.org/10.17632/9gx4dy6j9c	dataset	January 2019
Superconductivity with extremely large upper critical fields in Nb2Pd0.81S5 Zhang, Q.; Li, G.; Rhodes, D. arXiv https://doi.org/10.48550/arxiv.1303.3193	text	January 2013
Effect of Selenium doping on the superconductivity of Nb$_2$Pd(S$_{1-x}$Se$_x$)$_5$ Niu, C. Q.; Yang, J. H.; Li, Y. K. arXiv https://doi.org/10.48550/arxiv.1307.1933	text	January 2013
Electronic Structure and Upper Critical Field of Superconducting Ta$_2$PdS$_5$ Singh, David J. arXiv https://doi.org/10.48550/arxiv.1309.7500	text	January 2013
Enhancement of the upper critical field by nonmagnetic impurities in dirty two-gap superconductors Gurevich, A. arXiv https://doi.org/10.48550/arxiv.cond-mat/0212129	text	January 2002
Synthesis, structure, and transport properties of tantalum nickel selenide (Ta2NiSe7) and tantalum platinum selenide (Ta2PtSe7) Sunshine, Steven A.; Ibers, James A. Inorganic Chemistry, Vol. 25, Issue 24 https://doi.org/10.1021/ic00244a014	journal	November 1986
Electronic structure, disconnected Fermi surfaces and antiferromagnetism in the layered pnictide superconductor Na$_x$Ba$_{1-x}$Ti$_2$Sb$_2$O Singh, D. J. arXiv https://doi.org/10.48550/arxiv.1209.4668	text	January 2012
Anomalous metallic state and anisotropic multiband superconductivity in Nb3Pd0.7Se7 Zhang, Q.; Rhodes, D.; Zeng, B. arXiv https://doi.org/10.48550/arxiv.1306.6868	text	January 2013
A review of two-band superconductivity: materials and effects on the thermodynamic and reversible mixed-state properties Zehetmayer, M. arXiv https://doi.org/10.48550/arxiv.1402.3956	text	January 2014

Cited By (2)

Data from: Multiband semimetallic electronic structure of superconducting Ta2PdSe5 Singh, David Joseph Dryad Digital Repository-Supplementary information for journal article at DOI: 10.1371/journal.pone.0123667, 1 file (821.4 Mb) https://doi.org/10.5061/dryad.g92c4	dataset	April 2015
Dramatically Enhanced Superconductivity in Elemental Bismuth from Excitonic Fluctuation Exchange Koley, S.; Laad, M. S.; Taraphder, A. Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-11269-y	journal	September 2017