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Title: Superconductivity Induced by Oxygen Doping in Y2O2Bi

Journal Article · · Angewandte Chemie (International Edition)
 [1];  [2];  [3];  [1]
  1. Chinese Academy of Sciences (CAS), Fuzhou (China). Fujian Inst. of Research on the Structure of Matter (FJIRSM), State Key Lab. of Structural Chemistry
  2. North Carolina State Univ., Raleigh, NC (United States). Dept. of Chemistry
  3. Chinese Academy of Sciences (CAS), Fuzhou (China). Fujian Inst. of Research on the Structure of Matter (FJIRSM), State Key Lab. of Structural Chemistry; North Carolina State Univ., Raleigh, NC (United States). Dept. of Chemistry
+ Show Author Affiliations

Abstract When doped with oxygen, the layered Y 2 O 2 Bi phase becomes a superconductor. This finding raises questions about the sites for doped oxygen, the mechanism of superconductivity, and practical guidelines for discovering new superconductors. We probed these questions in terms of first‐principles calculations for undoped and O‐doped Y 2 O 2 Bi. The preferred sites for doped O atoms are the centers of Bi 4 squares in the Bi square net. Several Bi 6p x / y bands of Y 2 O 2 Bi are raised in energy by oxygen doping because the 2p x / y orbitals of the doped oxygen make antibonding possible with the 6p x / y orbitals of surrounding Bi atoms. Consequently, the condition necessary for the “flat/steep” band model for superconductivity is satisfied in O‐doped Y 2 O 2 Bi.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1543469
Alternate ID(s):
OSTI ID: 1401294
Journal Information:
Angewandte Chemie (International Edition), Vol. 56, Issue 34; ISSN 1433-7851
Publisher:
WileyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 9 works
Citation information provided by
Web of Science

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Figures / Tables (4)

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Figure 4(p. 3)figure Figure 4

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