Doping SrTiO3 supported FeSe by excess atoms and oxygen vacancies
Abstract
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.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1201296
- Alternate Identifier(s):
- OSTI ID: 1201031
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 92; Journal Issue: 3; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Shanavas, Kavungal Veedu, and Singh, David J. Doping SrTiO3 supported FeSe by excess atoms and oxygen vacancies. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.92.035144.
Shanavas, Kavungal Veedu, & Singh, David J. Doping SrTiO3 supported FeSe by excess atoms and oxygen vacancies. United States. https://doi.org/10.1103/PhysRevB.92.035144
Shanavas, Kavungal Veedu, and Singh, David J. Fri .
"Doping SrTiO3 supported FeSe by excess atoms and oxygen vacancies". United States. https://doi.org/10.1103/PhysRevB.92.035144. https://www.osti.gov/servlets/purl/1201296.
@article{osti_1201296,
title = {Doping SrTiO3 supported FeSe by excess atoms and oxygen vacancies},
author = {Shanavas, Kavungal Veedu and Singh, David J.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.92.035144},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 3,
volume = 92,
place = {United States},
year = {Fri Jul 24 00:00:00 EDT 2015},
month = {Fri Jul 24 00:00:00 EDT 2015}
}
Web of Science
Works referenced in this record:
Iron-Based Layered Superconductor La[O 1- x F x ]FeAs ( x = 0.05−0.12) with T c = 26 K
journal, March 2008
- Kamihara, Yoichi; Watanabe, Takumi; Hirano, Masahiro
- Journal of the American Chemical Society, Vol. 130, Issue 11
Magnetic order close to superconductivity in the iron-based layered LaO1-xF x FeAs systems
journal, May 2008
- de la Cruz, Clarina; Huang, Q.; Lynn, J. W.
- Nature, Vol. 453, Issue 7197
Unconventional Superconductivity with a Sign Reversal in the Order Parameter of
journal, July 2008
- Mazin, I. I.; Singh, D. J.; Johannes, M. D.
- Physical Review Letters, Vol. 101, Issue 5
The puzzle of high temperature superconductivity in layered iron pnictides and chalcogenides
journal, October 2010
- Johnston, David C.
- Advances in Physics, Vol. 59, Issue 6
Superconductivity and magnetism in 11-structure iron chalcogenides in relation to the iron pnictides
journal, October 2012
- Singh, David Joseph
- Science and Technology of Advanced Materials, Vol. 13, Issue 5
Superconductivity close to magnetic instability in
journal, December 2008
- Fang, M. H.; Pham, H. M.; Qian, B.
- Physical Review B, Vol. 78, Issue 22
Superconductivity in the PbO-type structure -FeSe
journal, September 2008
- Hsu, F. -C.; Luo, J. -Y.; Yeh, K. -W.
- Proceedings of the National Academy of Sciences, Vol. 105, Issue 38
Superconductivity at 27K in tetragonal FeSe under high pressure
journal, October 2008
- Mizuguchi, Yoshikazu; Tomioka, Fumiaki; Tsuda, Shunsuke
- Applied Physics Letters, Vol. 93, Issue 15
Electronic and magnetic phase diagram of β-Fe1.01Se with superconductivity at 36.7 K under pressure
journal, June 2009
- Medvedev, S.; McQueen, T. M.; Troyan, I. A.
- Nature Materials, Vol. 8, Issue 8
Interface-Induced High-Temperature Superconductivity in Single Unit-Cell FeSe Films on SrTiO 3
journal, March 2012
- Wang, Qing-Yan; Li, Zhi; Zhang, Wen-Hao
- Chinese Physics Letters, Vol. 29, Issue 3
Electronic origin of high-temperature superconductivity in single-layer FeSe superconductor
journal, January 2012
- Liu, Defa; Zhang, Wenhao; Mou, Daixiang
- Nature Communications, Vol. 3, Issue 1
Phase diagram and electronic indication of high-temperature superconductivity at 65 K in single-layer FeSe films
journal, May 2013
- He, Shaolong; He, Junfeng; Zhang, Wenhao
- Nature Materials, Vol. 12, Issue 7
Interface-induced superconductivity and strain-dependent spin density waves in FeSe/SrTiO3 thin films
journal, May 2013
- Tan, Shiyong; Zhang, Yan; Xia, Miao
- Nature Materials, Vol. 12, Issue 7
Interfacial mode coupling as the origin of the enhancement of Tc in FeSe films on SrTiO3
journal, November 2014
- Lee, J. J.; Schmitt, F. T.; Moore, R. G.
- Nature, Vol. 515, Issue 7526
Measurement of an Enhanced Superconducting Phase and a Pronounced Anisotropy of the Energy Gap of a Strained FeSe Single Layer in Heterostructures Using Photoemission Spectroscopy
journal, March 2014
- Peng, R.; Shen, X. P.; Xie, X.
- Physical Review Letters, Vol. 112, Issue 10
Dichotomy of the electronic structure and superconductivity between single-layer and double-layer FeSe/SrTiO3 films
journal, September 2014
- Liu, Xu; Liu, Defa; Zhang, Wenhao
- Nature Communications, Vol. 5, Issue 1
Molecular-beam epitaxy and robust superconductivity of stoichiometric FeSe crystalline films on bilayer graphene
journal, July 2011
- Song, Can-Li; Wang, Yi-Lin; Jiang, Ye-Ping
- Physical Review B, Vol. 84, Issue 2
Molecular beam epitaxy growth and post-growth annealing of FeSe films on SrTiO 3 : a scanning tunneling microscopy study
journal, May 2014
- Li, Zhi; Peng, Jun-Ping; Zhang, Hui-Min
- Journal of Physics: Condensed Matter, Vol. 26, Issue 26
Electronic evidence of an insulator–superconductor crossover in single-layer FeSe/SrTiO 3 films
journal, December 2014
- He, Junfeng; Liu, Xu; Zhang, Wenhao
- Proceedings of the National Academy of Sciences, Vol. 111, Issue 52
Atomic and electronic structures of single-layer FeSe on SrTiO (001): The role of oxygen deficiency
journal, June 2013
- Bang, Junhyeok; Li, Zhi; Sun, Y. Y.
- Physical Review B, Vol. 87, Issue 22
Effects of charge doping and constrained magnetization on the electronic structure of an FeSe monolayer
journal, February 2013
- Bazhirov, Timur; Cohen, Marvin L.
- Journal of Physics: Condensed Matter, Vol. 25, Issue 10
Antiferromagnetic FeSe monolayer on SrTiO3: The charge doping and electric field effects
journal, July 2013
- Zheng, Fawei; Wang, Zhigang; Kang, Wei
- Scientific Reports, Vol. 3, Issue 1
Doping effects of Se vacancies in monolayer FeSe
journal, January 2014
- Berlijn, Tom; Cheng, Hai-Ping; Hirschfeld, P. J.
- Physical Review B, Vol. 89, Issue 2
Interface charge doping effects on superconductivity of single-unit-cell FeSe films on substrates
journal, February 2014
- Zhang, Wenhao; Li, Zhi; Li, Fangsen
- Physical Review B, Vol. 89, Issue 6
Watch out for the lack of oxygen
journal, July 2007
- Eckstein, James N.
- Nature Materials, Vol. 6, Issue 7
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
Effect of the damping function in dispersion corrected density functional theory
journal, March 2011
- Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
- Journal of Computational Chemistry, Vol. 32, Issue 7
Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO (001): First-principles study
journal, June 2012
- Liu, Kai; Lu, Zhong-Yi; Xiang, Tao
- Physical Review B, Vol. 85, Issue 23
Density functional study of FeS, FeSe, and FeTe: Electronic structure, magnetism, phonons, and superconductivity
journal, October 2008
- Subedi, Alaska; Zhang, Lijun; Singh, D. J.
- Physical Review B, Vol. 78, Issue 13
Density functional study of excess Fe in : Magnetism and doping
journal, January 2009
- Zhang, Lijun; Singh, D. J.; Du, M. H.
- Physical Review B, Vol. 79, Issue 1
Works referencing / citing this record:
Origin of charge transfer and enhanced electron–phonon coupling in single unit-cell FeSe films on SrTiO3
journal, August 2017
- Zhang, Huimin; Zhang, Ding; Lu, Xiaowei
- Nature Communications, Vol. 8, Issue 1
Atomically resolved FeSe/SrTiO 3 (001) interface structure by scanning transmission electron microscopy
journal, March 2016
- Li, Fangsen; Zhang, Qinghua; Tang, Chenjia
- 2D Materials, Vol. 3, Issue 2
Intrinsic interfacial van der Waals monolayers and their effect on the high-temperature superconductor
journal, October 2019
- Sims, Hunter; Leonard, Donovan N.; Birenbaum, Axiel Yaël
- Physical Review B, Vol. 100, Issue 14
Tunable Fe-vacancy disorder-order transition in FeSe thin films
journal, May 2016
- Fang, Y.; Xie, D. H.; Zhang, W.
- Physical Review B, Vol. 93, Issue 18
Charge transfer and electron-phonon coupling in monolayer FeSe on Nb-doped
journal, June 2016
- Zhou, Yuanjun; Millis, Andrew J.
- Physical Review B, Vol. 93, Issue 22
Atomically Resolved FeSe/SrTiO3(001) Interface Structure by Scanning Transmission Electron Microscopy
text, January 2015
- Li, Fangsen; Zhang, Qinghua; Tang, Chenjia
- arXiv