Abstract
Superconductivity has recently been observed in Sr-doped films grown on . Whether it is caused by or related to the interface remains an open question. To address this issue, we use density-functional theory calculation and charge-transfer self-consistent model to study the effects of polar discontinuity on the electronic and atomic reconstruction at the interface. We find that sharp interface with pure electronic reconstruction only is energetically unfavorable, and atomic reconstruction is unavoidable. We further propose a possible interface configuration that contain residual apical oxygen. These oxygen atoms lead to hybrids of and states at the Fermi level, which weaken the single-band feature and may be detrimental to superconductivity.
- Received 26 April 2020
- Revised 14 June 2020
- Accepted 17 June 2020
DOI:https://doi.org/10.1103/PhysRevB.102.035118
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