Atomic and electronic structures of single-layer FeSe on SrTiO${}_{3}$(001): The role of oxygen deficiency

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Atomic and electronic structures of single-layer FeSe on SrTiO $_{3}$ (001): The role of oxygen deficiency

Junhyeok Bang, Zhi Li, Y. Y. Sun, Amit Samanta, Y. Y. Zhang, Wenhao Zhang, Lili Wang, X. Chen, Xucun Ma, Q.-K. Xue, and S. B. Zhang

Phys. Rev. B 87, 220503(R) – Published 6 June 2013

Abstract

Using first-principles calculation, we propose an interface structure for single triple-layer FeSe on the SrTiO $_{3}$ (001) surface, a high- $T_{c}$ superconductor found recently. The key component of this structure is the oxygen deficiency on the top layer of the SrTiO $_{3}$ substrate, as a result of Se etching used in preparing the high- $T_{c}$ samples. The O vacancies strongly bind the FeSe triple layer to the substrate giving rise to a (2×1) reconstruction, as observed by scanning tunneling microscopy. The enhanced binding correlates to the significant increase of $T_{c}$ observed in experiment. The O vacancies also serve as the source of electron doping, which modifies the Fermi surface of the first FeSe layer by filling the hole pocket near the center of the surface Brillouin zone, as suggested from angle-resolved photoemission spectroscopy measurement.

Received 4 January 2013

DOI:https://doi.org/10.1103/PhysRevB.87.220503

Authors & Affiliations

Junhyeok Bang¹, Zhi Li², Y. Y. Sun^1,*, Amit Samanta³, Y. Y. Zhang¹, Wenhao Zhang⁴, Lili Wang², X. Chen⁴, Xucun Ma², Q.-K. Xue^2,4,†, and S. B. Zhang^1,‡

¹Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, USA
²Institute of Physics, The Chinese Academy of Sciences, Beijing 100190, China
³Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544, USA
⁴Department of Physics, Tsinghua University, Beijing 100084, China

^*suny4@rpi.edu
^†qkxue@mail.tsinghua.edu.cn
^‡zhangs9@rpi.edu

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Vol. 87, Iss. 22 — 1 June 2013

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