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

Abstract

When doped with oxygen, the layered Y2O2Bi 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 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.

Authors:
 [1];  [2];  [3];  [1]
  1. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences (CAS), Fuzhou 350002 China
  2. Department of Chemistry, North Carolina State University, Raleigh NC 27695-8204 USA
  3. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences (CAS), Fuzhou 350002 China; Department of Chemistry, North Carolina State University, Raleigh NC 27695-8204 USA
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1543469
DOE Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Angewandte Chemie (International Edition)
Additional Journal Information:
Journal Volume: 56; Journal Issue: 34; Journal ID: ISSN 1433-7851
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
Chemistry

Citation Formats

Cheng, Xiyue, Gordon, Elijah E., Whangbo, Myung-Hwan, and Deng, Shuiquan. Superconductivity Induced by Oxygen Doping in Y 2 O 2 Bi. 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 Y 2 O 2 Bi. 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 Y 2 O 2 Bi". United States. doi:10.1002/anie.201701427.
@article{osti_1543469,
title = {Superconductivity Induced by Oxygen Doping in Y 2 O 2 Bi},
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 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 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)},
issn = {1433-7851},
number = 34,
volume = 56,
place = {United States},
year = {2017},
month = {4}
}

Works referenced in this record:

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996