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

Journal Article · · Physical Review Materials
 [1];  [2];  [3]
  1. Univ. of Iowa, Iowa City, IA (United States); Ames Lab., and Iowa State Univ., Ames, IA (United States)
  2. Univ. of Iowa, Iowa City, IA (United States); Eindhoven Univ. of Technology (Netherlands)
  3. Ames Lab., and Iowa State Univ., Ames, IA (United States)
+ Show Author Affiliations

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.

Research Organization:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0016379; AC02-07CH11358
OSTI ID:
2282322
Alternate ID(s):
OSTI ID: 2474230
Report Number(s):
IS-J--11,241
Journal Information:
Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 1 Vol. 8; ISSN 2475-9953
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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36 MATERIALS SCIENCE