Superconductivity Induced by Oxygen Doping in Y2O2Bi
Dr. Xiyue Cheng
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences (CAS), Fuzhou, 350002 China
Search for more papers by this authorElijah E. Gordon
Department of Chemistry, North Carolina State University, Raleigh, NC, 27695-8204 USA
Search for more papers by this authorCorresponding Author
Prof. Dr. Myung-Hwan Whangbo
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
Search for more papers by this authorCorresponding Author
Prof. Dr. Shuiquan Deng
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences (CAS), Fuzhou, 350002 China
Search for more papers by this authorDr. Xiyue Cheng
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences (CAS), Fuzhou, 350002 China
Search for more papers by this authorElijah E. Gordon
Department of Chemistry, North Carolina State University, Raleigh, NC, 27695-8204 USA
Search for more papers by this authorCorresponding Author
Prof. Dr. Myung-Hwan Whangbo
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
Search for more papers by this authorCorresponding Author
Prof. Dr. Shuiquan Deng
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences (CAS), Fuzhou, 350002 China
Search for more papers by this authorAbstract
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.
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