Implications of the electron-phonon coupling in CuPb9(PO4)6O for superconductivity: An ab initio study

Paudyal, Hari; Flatté, Michael E.; Paudyal, Durga

doi:10.1103/physrevmaterials.8.l011801

Title: Implications of the electron-phonon coupling in CuPb 9 ( PO 4 ) 6 O for superconductivity: An ab initio study

Journal Article · 16 January 2024 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.8.l011801 · OSTI ID:2282322

^[1];

^[2];

^[3]

Univ. of Iowa, Iowa City, IA (United States); Ames Lab., and Iowa State Univ., Ames, IA (United States)
Univ. of Iowa, Iowa City, IA (United States); Eindhoven Univ. of Technology (Netherlands)
Ames Lab., and Iowa State Univ., Ames, IA (United States)

Here we report ab initio calculations of the electronic and vibrational properties in CuPb₉ (PO₄)₆O, including the electron-phonon coupling strength via strong-coupling Migdal-Eliashberg theory. We verify the presence of appealing flat electronic bands near the Fermi level, a strong hybridization between the Cu 3d and O 2p states, and soft low-energy phonons, which can suggest high-temperature superconducting behavior. However, the electron-phonon coupling strength appears insufficient to overcome the Coulomb repulsion between an electron pair and thus does not support high-temperature superconductivity in CuPb₉ (PO₄)₆O via the conventional electron-phonon Migdal-Eliashberg mechanism. Even neglecting Coulomb repulsion of the electron pair we find this electron-phonon coupling suggests a superconducting transition temperature of less than 2 K.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE

Grant/Contract Number:: SC0016379; AC02-07CH11358

OSTI ID:: 2282322

Alternate ID(s):: OSTI ID: 2474230

Report Number(s):: IS-J-11,241; TRN: US2408642

Journal Information:: Physical Review Materials, Vol. 8, Issue 1; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (34)

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
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table van Setten, M. J.; Giantomassi, M.; Bousquet, E. Computer Physics Communications, Vol. 226 https://doi.org/10.1016/j.cpc.2018.01.012	journal	May 2018
Superconductivity at 39 K in magnesium diboride Nagamatsu, Jun; Nakagawa, Norimasa; Muranaka, Takahiro Nature, Vol. 410, Issue 6824 https://doi.org/10.1038/35065039	journal	March 2001
Transition temperature of strong-coupled superconductors reanalyzed Allen, P. B.; Dynes, R. C. Physical Review B, Vol. 12, Issue 3 https://doi.org/10.1103/PhysRevB.12.905	journal	August 1975
Pb_10−x Cu_x(PO₄)₆O: a Mott or charge transfer insulator in need of further doping for (super)conductivity Si, Liang; Wallerberger, Markus; Smolyanyuk, Andriy Journal of Physics: Condensed Matter, Vol. 36, Issue 6 https://doi.org/10.1088/1361-648X/ad0673	journal	November 2023
FermiSurfer: Fermi-surface viewer providing multiple representation schemes Kawamura, Mitsuaki Computer Physics Communications, Vol. 239 https://doi.org/10.1016/j.cpc.2019.01.017	journal	June 2019
A perspective on conventional high-temperature superconductors at high pressure: Methods and materials Flores-Livas, José A.; Boeri, Lilia; Sanna, Antonio Physics Reports, Vol. 856 https://doi.org/10.1016/j.physrep.2020.02.003	journal	April 2020
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Development of ex situ processed MgB2 wires and their applications to magnets Braccini, Valeria; Nardelli, Davide; Penco, Roberto Physica C: Superconductivity, Vol. 456, Issue 1-2 https://doi.org/10.1016/j.physc.2007.01.030	journal	June 2007
Semiconducting Transport in Pb₁₀₋_XCu_x(PO₄)₆O Sintered from Pb₂SO₅ and Cu₃P Liu, Li; Meng, Ziang; Wang, Xiaoning Advanced Functional Materials https://doi.org/10.1002/adfm.202308938	journal	September 2023
Synthesis of possible room temperature superconductor LK-99: Pb₉Cu(PO₄)₆O Kumar, Kapil; Karn, N. K.; Awana, V. P. S. Superconductor Science and Technology, Vol. 36, Issue 10 https://doi.org/10.1088/1361-6668/acf002	journal	August 2023
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Anomalously high value of Coulomb pseudopotential for the H5S2 superconductor Kostrzewa, Małgorzata; Szczęśniak, Radosław; Kalaga, Joanna K. Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-30391-z	journal	August 2018
First-principles study on the electronic structure of Pb10−Cu (PO4)6O (x = 0, 1) Lai, Junwen; Li, Jiangxu; Liu, Peitao Journal of Materials Science & Technology, Vol. 171 https://doi.org/10.1016/j.jmst.2023.08.001	journal	February 2024
Wannier90 as a community code: new features and applications Pizzi, Giovanni; Vitale, Valerio; Arita, Ryotaro Journal of Physics: Condensed Matter, Vol. 32, Issue 16 https://doi.org/10.1088/1361-648X/ab51ff	journal	January 2020
Anisotropic Migdal-Eliashberg theory using Wannier functions Margine, E. R.; Giustino, F. Physical Review B, Vol. 87, Issue 2 https://doi.org/10.1103/PhysRevB.87.024505	journal	January 2013
Electron–phonon physics from first principles using the EPW code Lee, Hyungjun; Poncé, Samuel; Bushick, Kyle npj Computational Materials, Vol. 9, Issue 1 https://doi.org/10.1038/s41524-023-01107-3	journal	August 2023
Origin of Superconductivity and Latent Charge Density Wave in NbS 2 Heil, Christoph; Poncé, Samuel; Lambert, Henry Physical Review Letters, Vol. 119, Issue 8 https://doi.org/10.1103/PhysRevLett.119.087003	journal	August 2017
Theory of Superconducting Tc Allen, Philip B.; Mitrović, Božidar Solid State Physics https://doi.org/10.1016/S0081-1947(08)60665-7	book	January 1983
Absence of Superconductivity in LK-99 at Ambient Conditions Kumar, Kapil; Kumar Karn, Navneet; Kumar, Yogesh ACS Omega, Vol. 8, Issue 44 https://doi.org/10.1021/acsomega.3c06096	journal	October 2023
The 2021 Room-Temperature Superconductivity Roadmap Boeri, Lilia; Hennig, Richard G.; Hirschfeld, Peter J. Journal of Physics: Condensed Matter https://doi.org/10.1088/1361-648X/ac2864	journal	September 2021
EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions Poncé, S.; Margine, E. R.; Verdi, C. Computer Physics Communications, Vol. 209 https://doi.org/10.1016/j.cpc.2016.07.028	journal	December 2016
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system Drozdov, A. P.; Eremets, M. I.; Troyan, I. A. Nature, Vol. 525, Issue 7567 https://doi.org/10.1038/nature14964	journal	August 2015
Metallization and spin fluctuations in Cu-doped lead apatite Sun, Yang; Ho, Kai-Ming; Antropov, Vladimir Physical Review Materials, Vol. 7, Issue 11 https://doi.org/10.1103/PhysRevMaterials.7.114804	journal	November 2023
Superconductivity and topological properties of MgB2 -type diborides from first principles An, Yipeng; Li, Jie; Wang, Kun Physical Review B, Vol. 104, Issue 13 https://doi.org/10.1103/PhysRevB.104.134510	journal	October 2021
Electron-phonon coupling and spin fluctuations in the Ising superconductor NbSe2 Das, S.; Paudyal, H.; Margine, E. R. npj Computational Materials, Vol. 9, Issue 1 https://doi.org/10.1038/s41524-023-01017-4	journal	April 2023
High-precision sampling for Brillouin-zone integration in metals Methfessel, M.; Paxton, A. T. Physical Review B, Vol. 40, Issue 6 https://doi.org/10.1103/PhysRevB.40.3616	journal	August 1989
Evidence for Superconductivity above 260 K in Lanthanum Superhydride at Megabar Pressures Somayazulu, Maddury; Ahart, Muhtar; Mishra, Ajay K. Physical Review Letters, Vol. 122, Issue 2 https://doi.org/10.1103/PhysRevLett.122.027001	journal	January 2019
Crystal chemistry of lead oxide phosphates: crystal structures of Pb₄O(PO₄)₂, Pb₈O₅(PO₄)₂ and Pb₁₀(PO₄)₆O Krivovichev, Sergey V.; Burns, Peter C. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 218, Issue 5 https://doi.org/10.1524/zkri.218.5.357.20732	journal	May 2003
Superconducting materials: Challenges and opportunities for large-scale applications Yao, Chao; Ma, Yanwei iScience, Vol. 24, Issue 6 https://doi.org/10.1016/j.isci.2021.102541	journal	June 2021
Electronic structure of the putative room-temperature superconductor Pb9Cu(PO4)6O Si, Liang; Held, Karsten Physical Review B, Vol. 108, Issue 12 https://doi.org/10.1103/PhysRevB.108.L121110	journal	September 2023
Recent Development of ${\rm MgB}_{2}$-Based Large Scale Applications Penco, R. .; Grasso, G. . IEEE Transactions on Applied Superconductivity, Vol. 17, Issue 2 https://doi.org/10.1109/TASC.2007.898519	journal	June 2007
Superconductivity up to 243 K in the yttrium-hydrogen system under high pressure Kong, Panpan; Minkov, Vasily S.; Kuzovnikov, Mikhail A. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-25372-2	journal	August 2021
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017

Similar Records

Superconductivity at carrier density 1017cm–3 in quasi-one-dimensional Li0.9Mo6O17

Journal Article · 2023 · Physical Review. B · OSTI ID:2337793

Cohn, Joshua L.; dos Santos, Carlos Alberto Moreira; Neumeier, John J.

Intrinsic and doping-enhanced superconductivity in monolayer 1H−TaS2 : Critical role of charge ordering and spin-orbit coupling

Journal Article · 2022 · Physical Review. B · OSTI ID:1979785

Lian, Chao-Sheng; Heil, Christoph; Liu, Xiaoyu; +3 more

Extracting correlation effects from momentum-resolved electron energy loss spectroscopy: Synergistic origin of the dispersion kink in Bi2.1Sr1.9CaCu2O8+x

Journal Article · 2021 · Physical Review. B · OSTI ID:1849660

Huang, Edwin W.; Limtragool, Kridsanaphong; Setty, Chandan; +4 more

Related Subjects

36 MATERIALS SCIENCE

Title: Implications of the electron-phonon coupling in CuPb 9 ( PO 4 ) 6 O for superconductivity: An ab initio study

Citation Formats

References (34)

Similar Records

Related Subjects