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Title: Superconductivity Induced by Oxygen Doping in Y 2O 2Bi

Abstract

When doped with oxygen, the layered Y 2O 2Bi phase becomes a superconductor. This 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 2O 2Bi. 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 2O 2Bi 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 2O 2Bi.

Authors:
 [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
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:
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. doi: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. doi: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 = {When doped with oxygen, the layered Y2O2Bi phase becomes a superconductor. This 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 Y2O2Bi. The preferred sites for doped O atoms are the centers of Bi4 squares in the Bi square net. Several Bi 6p x/y bands of Y2O2Bi 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 Y2O2Bi.},
doi = {10.1002/anie.201701427},
journal = {Angewandte Chemie (International Edition)},
number = 34,
volume = 56,
place = {United States},
year = {2017},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 1 work
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Figures / Tables:

Figure 1 Figure 1: a) Crystal structure of Y2O2Bi. b) Structure of the oxygen-doped model Y2O2 125Bi constructed by using a 2x2x1 supercell. Each doped oxygen forms a OBi4Y2 octahedron with the surrounding f our Bi and two Y atoms.

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.