Atomic and electronic structures of single-layer FeSe on SrTiO3(001): The role of oxygen deficiency

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

doi:10.1103/PhysRevB.87.220503

Atomic and electronic structures of single-layer FeSe on SrTiO₃(001): The role of oxygen deficiency

Journal Article · Thu Jun 06 00:00:00 EDT 2013 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.87.220503· OSTI ID:1102820

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

Using first-principles calculation, we propose an interface structure for single triple-layer FeSe on the SrTiO₃(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 SrTiO₃ 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.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

OSTI ID:: 1102820

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 22 Vol. 87; ISSN 1098-0121; ISSN PRBMDO

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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