Abstract
When doped with oxygen, the layered Y2 O2 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 Y2 O2 Bi. 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 Y2 O2 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 Y2 O2 Bi.
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