5 years ago

Superconductivity Induced by Oxygen Doping in Y2O2Bi

Superconductivity Induced by Oxygen Doping in Y2O2Bi
Myung-Hwan Whangbo, Shuiquan Deng, Elijah E. Gordon, Xiyue Cheng
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. Ripples in the Dirac Sea: Density functional calculations reveal that the preferred sites for oxygen doping in Y2O2Bi are the centers of the Bi4 squares in bismuth nets. Oxygen doping of Y2O2+δBi satisfies the conditions of the “flat/steep” band model for superconductivity.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/anie.201701427

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