Doping SrTiO3 supported FeSe by excess atoms and oxygen vacancies

Shanavas, Kavungal Veedu; Singh, David J.

doi:10.1103/PhysRevB.92.035144

Title: Doping SrTiO₃ supported FeSe by excess atoms and oxygen vacancies

Journal Article · Fri Jul 24 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.035144· OSTI ID:1201296

Shanavas, Kavungal Veedu ^[1]; Singh, David J. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Photoemission studies of FeSe monolayer films on SrTiO₃ substrate have shown electronic structures that deviate from pristine FeSe, consistent with heavy electron doping. With the help of first-principles calculations we studied the effect of excess Fe and Se atoms on the monolayer and oxygen vacancies in the substrate in order to understand the reported Fermi surface in this system. We find that both excess Fe and Se atoms prefer the same adsorption site above the bottom Se atoms on the monolayer. The adsorbed Fe is strongly magnetic and contributes electrons to the monolayer, while excess Se hybridizes with the monolayer Fe-d states and partially opens a gap just above the Fermi energy. We also find that the two-dimensional electron gas generated by the oxygen vacancies is partly transferred to the monolayer and can potentially suppress the hole pockets around the Γ point. Furthermore, both O vacancies in the SrTiO₃ substrate and excess Fe over the monolayer can provide high levels of electron doping.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1201296

Alternate ID(s):: OSTI ID: 1201031

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 3; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 21 works

Citation information provided by
Web of Science

References (34)

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
Magnetic order close to superconductivity in the iron-based layered LaO1-xF x FeAs systems de la Cruz, Clarina; Huang, Q.; Lynn, J. W. Nature, Vol. 453, Issue 7197 https://doi.org/10.1038/nature07057	journal	May 2008
Unconventional Superconductivity with a Sign Reversal in the Order Parameter of ${LaFeAsO}_{1 - x} F_{x}$ Mazin, I. I.; Singh, D. J.; Johannes, M. D. Physical Review Letters, Vol. 101, Issue 5 https://doi.org/10.1103/PhysRevLett.101.057003	journal	July 2008
The puzzle of high temperature superconductivity in layered iron pnictides and chalcogenides Johnston, David C. Advances in Physics, Vol. 59, Issue 6 https://doi.org/10.1080/00018732.2010.513480	journal	October 2010
Superconductivity and magnetism in 11-structure iron chalcogenides in relation to the iron pnictides Singh, David Joseph Science and Technology of Advanced Materials, Vol. 13, Issue 5 https://doi.org/10.1088/1468-6996/13/5/054304	journal	October 2012
Superconductivity close to magnetic instability in $Fe {({Se}_{1 - x} {Te}_{x})}_{0.82}$ Fang, M. H.; Pham, H. M.; Qian, B. Physical Review B, Vol. 78, Issue 22 https://doi.org/10.1103/PhysRevB.78.224503	journal	December 2008
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
Superconductivity at 27K in tetragonal FeSe under high pressure Mizuguchi, Yoshikazu; Tomioka, Fumiaki; Tsuda, Shunsuke Applied Physics Letters, Vol. 93, Issue 15 https://doi.org/10.1063/1.3000616	journal	October 2008
Electronic and magnetic phase diagram of β-Fe1.01Se with superconductivity at 36.7 K under pressure Medvedev, S.; McQueen, T. M.; Troyan, I. A. Nature Materials, Vol. 8, Issue 8 https://doi.org/10.1038/nmat2491	journal	June 2009
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 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
Phase diagram and electronic indication of high-temperature superconductivity at 65 K in single-layer FeSe films He, Shaolong; He, Junfeng; Zhang, Wenhao Nature Materials, Vol. 12, Issue 7 https://doi.org/10.1038/nmat3648	journal	May 2013
Interface-induced superconductivity and strain-dependent spin density waves in FeSe/SrTiO3 thin films Tan, Shiyong; Zhang, Yan; Xia, Miao Nature Materials, Vol. 12, Issue 7 https://doi.org/10.1038/nmat3654	journal	May 2013
Interfacial mode coupling as the origin of the enhancement of Tc in FeSe films on SrTiO3 Lee, J. J.; Schmitt, F. T.; Moore, R. G. Nature, Vol. 515, Issue 7526 https://doi.org/10.1038/nature13894	journal	November 2014
Measurement of an Enhanced Superconducting Phase and a Pronounced Anisotropy of the Energy Gap of a Strained FeSe Single Layer in $FeSe / Nb : {SrTiO}_{3} / {KTaO}_{3}$ Heterostructures Using Photoemission Spectroscopy Peng, R.; Shen, X. P.; Xie, X. Physical Review Letters, Vol. 112, Issue 10 https://doi.org/10.1103/PhysRevLett.112.107001	journal	March 2014
Dichotomy of the electronic structure and superconductivity between single-layer and double-layer FeSe/SrTiO3 films Liu, Xu; Liu, Defa; Zhang, Wenhao Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6047	journal	September 2014
Molecular-beam epitaxy and robust superconductivity of stoichiometric FeSe crystalline films on bilayer graphene Song, Can-Li; Wang, Yi-Lin; Jiang, Ye-Ping Physical Review B, Vol. 84, Issue 2 https://doi.org/10.1103/PhysRevB.84.020503	journal	July 2011
Molecular beam epitaxy growth and post-growth annealing of FeSe films on SrTiO ₃ : a scanning tunneling microscopy study Li, Zhi; Peng, Jun-Ping; Zhang, Hui-Min Journal of Physics: Condensed Matter, Vol. 26, Issue 26 https://doi.org/10.1088/0953-8984/26/26/265002	journal	May 2014
Electronic evidence of an insulator–superconductor crossover in single-layer FeSe/SrTiO ₃ films He, Junfeng; Liu, Xu; Zhang, Wenhao Proceedings of the National Academy of Sciences, Vol. 111, Issue 52 https://doi.org/10.1073/pnas.1414094112	journal	December 2014
Atomic and electronic structures of single-layer FeSe on SrTiO $_{3}$ (001): The role of oxygen deficiency Bang, Junhyeok; Li, Zhi; Sun, Y. Y. Physical Review B, Vol. 87, Issue 22 https://doi.org/10.1103/PhysRevB.87.220503	journal	June 2013
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
Antiferromagnetic FeSe monolayer on SrTiO3: The charge doping and electric field effects Zheng, Fawei; Wang, Zhigang; Kang, Wei Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep02213	journal	July 2013
Doping effects of Se vacancies in monolayer FeSe Berlijn, Tom; Cheng, Hai-Ping; Hirschfeld, P. J. Physical Review B, Vol. 89, Issue 2 https://doi.org/10.1103/PhysRevB.89.020501	journal	January 2014
Interface charge doping effects on superconductivity of single-unit-cell FeSe films on ${SrTiO}_{3}$ substrates Zhang, Wenhao; Li, Zhi; Li, Fangsen Physical Review B, Vol. 89, Issue 6 https://doi.org/10.1103/PhysRevB.89.060506	journal	February 2014
Watch out for the lack of oxygen Eckstein, James N. Nature Materials, Vol. 6, Issue 7 https://doi.org/10.1038/nmat1944	journal	July 2007
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	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
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
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
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
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
Density functional study of excess Fe in ${Fe}_{1 + x} Te$ : Magnetism and doping Zhang, Lijun; Singh, D. J.; Du, M. H. Physical Review B, Vol. 79, Issue 1 https://doi.org/10.1103/PhysRevB.79.012506	journal	January 2009

Cited By (6)

Origin of charge transfer and enhanced electron–phonon coupling in single unit-cell FeSe films on SrTiO3 Zhang, Huimin; Zhang, Ding; Lu, Xiaowei Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-00281-5	journal	August 2017
Atomically resolved FeSe/SrTiO ₃ (001) interface structure by scanning transmission electron microscopy Li, Fangsen; Zhang, Qinghua; Tang, Chenjia 2D Materials, Vol. 3, Issue 2 https://doi.org/10.1088/2053-1583/3/2/024002	journal	March 2016
Intrinsic interfacial van der Waals monolayers and their effect on the high-temperature superconductor ${FeSe / SrTiO}_{3}$ Sims, Hunter; Leonard, Donovan N.; Birenbaum, Axiel Yaël Physical Review B, Vol. 100, Issue 14 https://doi.org/10.1103/physrevb.100.144103	journal	October 2019
Tunable Fe-vacancy disorder-order transition in FeSe thin films Fang, Y.; Xie, D. H.; Zhang, W. Physical Review B, Vol. 93, Issue 18 https://doi.org/10.1103/physrevb.93.184503	journal	May 2016
Charge transfer and electron-phonon coupling in monolayer FeSe on Nb-doped ${SrTiO}_{3}$ Zhou, Yuanjun; Millis, Andrew J. Physical Review B, Vol. 93, Issue 22 https://doi.org/10.1103/physrevb.93.224506	journal	June 2016
Atomically Resolved FeSe/SrTiO3(001) Interface Structure by Scanning Transmission Electron Microscopy Li, Fangsen; Zhang, Qinghua; Tang, Chenjia arXiv https://doi.org/10.48550/arxiv.1512.05203	text	January 2015

Similar Records

Electronic coupling between a FeSe monolayer film and

{SrTiO}_{3}

substrate

Journal Article · Wed Apr 05 00:00:00 EDT 2017 · Physical Review B · OSTI ID:1201296

Huang, Y. N.; Pickett, W. E.

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 · OSTI ID:1201296

Bang, Junhyeok; Li, Zhi; Sun, Y. Y.; +8 more

How Correlated is the

FeSe / {SrTiO}_{3}

System?

Journal Article · Tue Aug 08 00:00:00 EDT 2017 · Physical Review Letters · OSTI ID:1201296

Mandal, Subhasish; Zhang, Peng; Ismail-Beigi, Sohrab; +1 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY

Title: Doping SrTiO3 supported FeSe by excess atoms and oxygen vacancies

Citation Formats

References (34)

Cited By (6)

Similar Records

Related Subjects

Title: Doping SrTiO₃ supported FeSe by excess atoms and oxygen vacancies