Superconductivity Induced by Oxygen Doping in Y2O2Bi
Abstract
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.
- Authors:
-
- 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
- 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
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1543469
- Alternate Identifier(s):
- OSTI ID: 1401294
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Angewandte Chemie (International Edition)
- Additional Journal Information:
- Journal Name: Angewandte Chemie (International Edition); Journal Volume: 56; Journal Issue: 34; Journal ID: ISSN 1433-7851
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; chemistry; band structure; first-principles calculations; flat band; superconductivity; yttrium bismuth oxide
Citation Formats
Cheng, Xiyue, Gordon, Elijah E., Whangbo, Myung-Hwan, and Deng, Shuiquan. Superconductivity Induced by Oxygen Doping in Y2O2Bi. United States: N. p., 2017.
Web. doi:10.1002/anie.201701427.
Cheng, Xiyue, Gordon, Elijah E., Whangbo, Myung-Hwan, & Deng, Shuiquan. Superconductivity Induced by Oxygen Doping in Y2O2Bi. United States. https://doi.org/10.1002/anie.201701427
Cheng, Xiyue, Gordon, Elijah E., Whangbo, Myung-Hwan, and Deng, Shuiquan. Mon .
"Superconductivity Induced by Oxygen Doping in Y2O2Bi". United States. https://doi.org/10.1002/anie.201701427. https://www.osti.gov/servlets/purl/1543469.
@article{osti_1543469,
title = {Superconductivity Induced by Oxygen Doping in Y2O2Bi},
author = {Cheng, Xiyue and Gordon, Elijah E. and Whangbo, Myung-Hwan and Deng, Shuiquan},
abstractNote = {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.},
doi = {10.1002/anie.201701427},
journal = {Angewandte Chemie (International Edition)},
number = 34,
volume = 56,
place = {United States},
year = {Mon Apr 03 00:00:00 EDT 2017},
month = {Mon Apr 03 00:00:00 EDT 2017}
}
Web of Science
Figures / Tables:
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