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

Title: 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.

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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 Vol. 87 Journal Issue: 22; ISSN 1098-0121

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 82 works

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References (28)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
$Sr Ti O_{3} (001) (2 \times 1)$ reconstructions: First-principles calculations of surface energy and atomic structure compared with scanning tunneling microscopy images Johnston, Karen; Castell, Martin R.; Paxton, Anthony T. Physical Review B, Vol. 70, Issue 8 https://doi.org/10.1103/PhysRevB.70.085415	journal	August 2004
Superconductivity in the PbO-type structure -FeSe Hsu, F. -C.; Luo, J. -Y.; Yeh, K. -W. Proceedings of the National Academy of Sciences, Vol. 105, Issue 38 https://doi.org/10.1073/pnas.0807325105	journal	September 2008
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Scanning probe microscopy of oxide surfaces: atomic structure and properties Bonnell, D. A.; Garra, J. Reports on Progress in Physics, Vol. 71, Issue 4 https://doi.org/10.1088/0034-4885/71/4/044501	journal	March 2008
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Density functional study of FeS, FeSe, and FeTe: Electronic structure, magnetism, phonons, and superconductivity Subedi, Alaska; Zhang, Lijun; Singh, D. J. Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134514	journal	October 2008
Iron-Based Layered Superconductor: LaOFeP Kamihara, Yoichi; Hiramatsu, Hidenori; Hirano, Masahiro Journal of the American Chemical Society, Vol. 128, Issue 31 https://doi.org/10.1021/ja063355c	journal	August 2006
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Iron-Based Layered Superconductor La[O _1- _x F _x ]FeAs ( x = 0.05−0.12) with T _c = 26 K Kamihara, Yoichi; Watanabe, Takumi; Hirano, Masahiro Journal of the American Chemical Society, Vol. 130, Issue 11 https://doi.org/10.1021/ja800073m	journal	March 2008
Superconductivity at 55 K in Iron-Based F-Doped Layered Quaternary Compound Sm[O _{1- x} F _x ] FeAs Zhi-An, Ren; Wei, Lu; Jie, Yang Chinese Physics Letters, Vol. 25, Issue 6 https://doi.org/10.1088/0256-307X/25/6/080	journal	May 2008
Interface-Induced High-Temperature Superconductivity in Single Unit-Cell FeSe Films on SrTiO ₃ Wang, Qing-Yan; Li, Zhi; Zhang, Wen-Hao Chinese Physics Letters, Vol. 29, Issue 3 https://doi.org/10.1088/0256-307X/29/3/037402	journal	March 2012
Electronic structure and thermodynamic stability of double-layered $Sr Ti O_{3} (001)$ surfaces: Ab initio simulations Heifets, Eugene; Piskunov, Sergei; Kotomin, Eugene A. Physical Review B, Vol. 75, Issue 11 https://doi.org/10.1103/PhysRevB.75.115417	journal	March 2007
Phase diagram of graphene nanoribbons and band-gap bifurcation of Dirac fermions under quantum confinement Sun, Y. Y.; Ruan, W. Y.; Gao, Xingfa Physical Review B, Vol. 85, Issue 19 https://doi.org/10.1103/PhysRevB.85.195464	journal	May 2012
The structure and chemistry of the TiO2-rich surface of SrTiO3 (001) Erdman, Natasha; Poeppelmeier, Kenneth R.; Asta, Mark Nature, Vol. 419, Issue 6902 https://doi.org/10.1038/nature01010	journal	September 2002
Superconductivity at 38 K in the Iron Arsenide $({Ba}_{1 - x} K_{x}) {Fe}_{2} {As}_{2}$ Rotter, Marianne; Tegel, Marcus; Johrendt, Dirk Physical Review Letters, Vol. 101, Issue 10 https://doi.org/10.1103/PhysRevLett.101.107006	journal	September 2008
Effects of charge doping and constrained magnetization on the electronic structure of an FeSe monolayer Bazhirov, Timur; Cohen, Marvin L. Journal of Physics: Condensed Matter, Vol. 25, Issue 10 https://doi.org/10.1088/0953-8984/25/10/105506	journal	February 2013
Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO $_{3}$ (001): First-principles study Liu, Kai; Lu, Zhong-Yi; Xiang, Tao Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevB.85.235123	journal	June 2012
Hybrid functional studies of the oxygen vacancy in ${TiO}_{2}$ Janotti, A.; Varley, J. B.; Rinke, P. Physical Review B, Vol. 81, Issue 8 https://doi.org/10.1103/PhysRevB.81.085212	journal	February 2010
High-Temperature Cuprate Superconductors Plakida, Nikolay Springer Series in Solid-State Sciences https://doi.org/10.1007/978-3-642-12633-8	book	January 2010
Electronic origin of high-temperature superconductivity in single-layer FeSe superconductor Liu, Defa; Zhang, Wenhao; Mou, Daixiang Nature Communications, Vol. 3, Issue 1 https://doi.org/10.1038/ncomms1946	journal	January 2012
Superconductivity at 56 K in samarium-doped SrFeAsF Wu, G.; Xie, Y. L.; Chen, H. Journal of Physics: Condensed Matter, Vol. 21, Issue 14 https://doi.org/10.1088/0953-8984/21/14/142203	journal	March 2009
Surface of Strontium Titanate Herger, R.; Willmott, P. R.; Bunk, O. Physical Review Letters, Vol. 98, Issue 7 https://doi.org/10.1103/PhysRevLett.98.076102	journal	February 2007
Superconductivity at 43 K in SmFeAsO1-xF x Chen, X. H.; Wu, T.; Wu, G. Nature, Vol. 453, Issue 7196 https://doi.org/10.1038/nature07045	journal	May 2008
High-temperature superconductivity at the FeSe/SrTiO $_{3}$ interface Xiang, Yuan-Yuan; Wang, Fa; Wang, Da Physical Review B, Vol. 86, Issue 13 https://doi.org/10.1103/PhysRevB.86.134508	journal	October 2012
Superconductivity at 43 K in an iron-based layered compound LaO1-xFxFeAs Takahashi, Hiroki; Igawa, Kazumi; Arii, Kazunobu Nature, Vol. 453, Issue 7193 https://doi.org/10.1038/nature06972	journal	April 2008
Composition, structure, and stability of ${RuO}_{2} (110)$ as a function of oxygen pressure Reuter, Karsten; Scheffler, Matthias Physical Review B, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevB.65.035406	journal	December 2001

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