How Correlated is the FeSe/SrTiO3 System?

Mandal, Subhasish; Zhang, Peng; Ismail-Beigi, Sohrab; Haule, K.

doi:10.1103/PhysRevLett.119.067004

Title: How Correlated is the $FeSe / {SrTiO}_{3}$ System?

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

DOI:https://doi.org/10.1103/PhysRevLett.119.067004· OSTI ID:1524039

Mandal, Subhasish ^[1]; Zhang, Peng ^[2]; Ismail-Beigi, Sohrab ^[1]; Haule, K. ^[3]

Yale Univ., New Haven, CT (United States). Dept. of Applied Physics
Xi'An Jiaotong Univ. (China). Dept. of Physics
Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics

Recent observation of ~10 times higher critical temperature in a FeSe monolayer compared with its bulk phase has drawn a great deal of attention because the electronic structure in the monolayer phase appears to be different than bulk FeSe. Using a combination of density functional theory and dynamical mean field theory, we find electronic correlations have important effects on the predicted atomic-scale geometry and the electronic structure of the monolayer FeSe on SrTiO₃. The electronic correlations are dominantly controlled by the Se-Fe-Se angle either in the bulk phase or the monolayer phase. But the angle sensitivity increases and the orbital differentiation decreases in the monolayer phase compared to the bulk phase. The correlations are more dependent on Hund’s $$J$$ than Hubbard $$U$$. The observed orbital selective incoherence to coherence crossover with temperature confirms the Hund’s metallic nature of the monolayer FeSe. We also find electron doping by oxygen vacancies in SrTiO₃ increases the correlation strength, especially in the $$d_{xy}$$ orbital by reducing the Se-Fe-Se angle.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

OSTI ID:: 1524039

Journal Information:: Physical Review Letters, Vol. 119, Issue 6; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 38 works

Citation information provided by
Web of Science

References (45)

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
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
Electronic structure of FeSe monolayer superconductors Nekrasov, I. A.; Pavlov, N. S.; Sadovskii, M. V. Low Temperature Physics, Vol. 42, Issue 10 https://doi.org/10.1063/1.4965892	journal	October 2016
Self-consistent $G W$ determination of the interaction strength: Application to the iron arsenide superconductors Kutepov, A.; Haule, K.; Savrasov, S. Y. Physical Review B, Vol. 82, Issue 4 https://doi.org/10.1103/PhysRevB.82.045105	journal	July 2010
Superconductivity gets an iron boost Mazin, Igor I. Nature, Vol. 464, Issue 7286 https://doi.org/10.1038/nature08914	journal	March 2010
Observation of universal strong orbital-dependent correlation effects in iron chalcogenides Yi, M.; Liu, Z-K; Zhang, Y. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8777	journal	July 2015
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
Magnetism and charge dynamics in iron pnictides Yin, Z. P.; Haule, K.; Kotliar, G. Nature Physics, Vol. 7, Issue 4 https://doi.org/10.1038/nphys1923	journal	February 2011
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
Pressure-induced high- $T_{c}$ superconducting phase in FeSe: Correlation between anion height and $T_{c}$ Okabe, H.; Takeshita, N.; Horigane, K. Physical Review B, Vol. 81, Issue 20 https://doi.org/10.1103/PhysRevB.81.205119	journal	May 2010
Nature of magnetic excitations in superconducting BaFe1.9Ni0.1As2 Liu, Mengshu; Harriger, Leland W.; Luo, Huiqian Nature Physics, Vol. 8, Issue 5 https://doi.org/10.1038/nphys2268	journal	March 2012
Electron-phonon coupling enhanced by the FeSe/SrTiO ₃ interface Li, B.; Xing, Z. W.; Huang, G. Q. Journal of Applied Physics, Vol. 115, Issue 19 https://doi.org/10.1063/1.4876750	journal	May 2014
Doping dependence of spin excitations and its correlations with high-temperature superconductivity in iron pnictides Wang, Meng; Zhang, Chenglin; Lu, Xingye Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3874	journal	December 2013
Spin dynamics and orbital-antiphase pairing symmetry in iron-based superconductors Yin, Z. P.; Haule, K.; Kotliar, G. Nature Physics, Vol. 10, Issue 11 https://doi.org/10.1038/nphys3116	journal	October 2014
Superconductivity above 100 K in single-layer FeSe films on doped SrTiO3 Ge, Jian-Feng; Liu, Zhi-Long; Liu, Canhua Nature Materials, Vol. 14, Issue 3 https://doi.org/10.1038/nmat4153	journal	November 2014
Bayesian inference and the analytic continuation of imaginary-time quantum Monte Carlo data Jarrell, Mark; Gubernatis, J. E. Physics Reports, Vol. 269, Issue 3 https://doi.org/10.1016/0370-1573(95)00074-7	journal	May 1996
Ab initio study of cross-interface electron-phonon couplings in FeSe thin films on ${SrTiO}_{3}$ and ${BaTiO}_{3}$ Wang, Y.; Linscheid, A.; Berlijn, T. Physical Review B, Vol. 93, Issue 13 https://doi.org/10.1103/PhysRevB.93.134513	journal	April 2016
Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides Yin, Z. P.; Haule, K.; Kotliar, G. Nature Materials, Vol. 10, Issue 12 https://doi.org/10.1038/nmat3120	journal	September 2011
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
Effect of Pnictogen Height on Spin Waves in Iron Pnictides Zhang, Chenglin; Harriger, Leland W.; Yin, Zhiping Physical Review Letters, Vol. 112, Issue 21 https://doi.org/10.1103/PhysRevLett.112.217202	journal	May 2014
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
Tuning the band structure and superconductivity in single-layer FeSe by interface engineering Peng, R.; Xu, H. C.; Tan, S. Y. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6044	journal	September 2014
Role of double $Ti O_{2}$ layers at the interface of FeSe/ $SrTi O_{3}$ superconductors Zou, Ke; Mandal, Subhasish; Albright, Stephen D. Physical Review B, Vol. 93, Issue 18 https://doi.org/10.1103/PhysRevB.93.180506	journal	May 2016
Doping and Temperature Dependence of the Mass Enhancement Observed in the Cuprate ${Bi}_{2} {Sr}_{2} {CaCu}_{2} O_{8 + δ}$ Johnson, P. D.; Valla, T.; Fedorov, A. V. Physical Review Letters, Vol. 87, Issue 17 https://doi.org/10.1103/PhysRevLett.87.177007	journal	October 2001
Paramagnons in FeSe close to a magnetic quantum phase transition: Ab initio study Essenberger, F.; Buczek, P.; Ernst, A. Physical Review B, Vol. 86, Issue 6 https://doi.org/10.1103/PhysRevB.86.060412	journal	August 2012
Electronic properties of the FeSe/STO interface from first-principle calculations Linscheid, A. Superconductor Science and Technology, Vol. 29, Issue 10 https://doi.org/10.1088/0953-2048/29/10/104005	journal	August 2016
Unusual Dispersion and Line Shape of the Superconducting State Spectra of ${Bi}_{2} {Sr}_{2} {CaCu}_{2} O_{8 + δ}$ Norman, M. R.; Ding, H.; Campuzano, J. C. Physical Review Letters, Vol. 79, Issue 18 https://doi.org/10.1103/PhysRevLett.79.3506	journal	November 1997
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/PhysRevB.41.7892	journal	April 1990
Electronic structure calculations with dynamical mean-field theory Kotliar, G.; Savrasov, S. Y.; Haule, K. Reviews of Modern Physics, Vol. 78, Issue 3 https://doi.org/10.1103/RevModPhys.78.865	journal	August 2006
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
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
Shallow pockets and very strong coupling superconductivity in FeSexTe1−x Lubashevsky, Y.; Lahoud, E.; Chashka, K. Nature Physics, Vol. 8, Issue 4 https://doi.org/10.1038/nphys2216	journal	February 2012
Superconductivity below 20 K in heavily electron-doped surface layer of FeSe bulk crystal Seo, J. J.; Kim, B. Y.; Kim, B. S. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11116	journal	April 2016
An overview of the Fe-chalcogenide superconductors Wu, M. K.; Wu, P. M.; Wen, Y. C. Journal of Physics D: Applied Physics, Vol. 48, Issue 32 https://doi.org/10.1088/0022-3727/48/32/323001	journal	July 2015
Coherence–incoherence crossover in the normal state of iron oxypnictides and importance of Hund's rule coupling Haule, K.; Kotliar, G. New Journal of Physics, Vol. 11, Issue 2 https://doi.org/10.1088/1367-2630/11/2/025021	journal	February 2009
LDA’+DMFT investigation of electronic structure of K1 − x Fe2 − y Se2 superconductor Nekrasov, I. A.; Pavlov, N. S.; Sadovskii, M. V. JETP Letters, Vol. 97, Issue 1 https://doi.org/10.1134/S0021364013010074	journal	March 2013
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
Doping ${SrTiO}_{3}$ supported FeSe by excess atoms and oxygen vacancies Shanavas, K. V.; Singh, David J. Physical Review B, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRevB.92.035144	journal	July 2015
Revealing the Empty-State Electronic Structure of Single-Unit-Cell $FeSe / {SrTiO}_{3}$ Huang, Dennis; Song, Can-Li; Webb, Tatiana A. Physical Review Letters, Vol. 115, Issue 1 https://doi.org/10.1103/PhysRevLett.115.017002	journal	July 2015
Strong pressure-dependent electron-phonon coupling in FeSe Mandal, Subhasish; Cohen, R. E.; Haule, K. Physical Review B, Vol. 89, Issue 22 https://doi.org/10.1103/PhysRevB.89.220502	journal	June 2014
Surface phase, morphology, and charge distribution transitions on vacuum and ambient annealed $SrTi O_{3}$ (100) Dagdeviren, Omur E.; Simon, Georg H.; Zou, Ke Physical Review B, Vol. 93, Issue 19 https://doi.org/10.1103/PhysRevB.93.195303	journal	May 2016
Unconventional Mott transition in K $_{x}$ Fe $_{2 - y}$ Se $_{2}$ Craco, L.; Laad, M. S.; Leoni, S. Physical Review B, Vol. 84, Issue 22 https://doi.org/10.1103/PhysRevB.84.224520	journal	December 2011
Ultrafast transient generation of spin-density-wave order in the normal state of BaFe2As2 driven by coherent lattice vibrations Kim, K. W.; Pashkin, A.; Schäfer, H. Nature Materials, Vol. 11, Issue 6 https://doi.org/10.1038/nmat3294	journal	April 2012
Large electron–phonon interactions from FeSe phonons in a monolayer Coh, Sinisa; Cohen, Marvin L.; Louie, Steven G. New Journal of Physics, Vol. 17, Issue 7 https://doi.org/10.1088/1367-2630/17/7/073027	journal	July 2015
Angle-resolved photoemission studies of the cuprate superconductors Damascelli, Andrea; Hussain, Zahid; Shen, Zhi-Xun Reviews of Modern Physics, Vol. 75, Issue 2 https://doi.org/10.1103/RevModPhys.75.473	journal	April 2003

Cited By (8)

Light induced non-volatile switching of superconductivity in single layer FeSe on SrTiO3 substrate Yang, Ming; Yan, Chenhui; Ma, Yanjun Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-018-08024-w	journal	January 2019
Systematic beyond-DFT study of binary transition metal oxides Mandal, Subhasish; Haule, Kristjan; Rabe, Karin M. npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0251-7	journal	November 2019
Nematicity, magnetism and superconductivity in FeSe Böhmer, Anna E.; Kreisel, Andreas Journal of Physics: Condensed Matter, Vol. 30, Issue 2 https://doi.org/10.1088/1361-648x/aa9caa	journal	December 2017
A novel metastable state magnetic phase of monolayer FeSe Meng, Lijun; Yu, Jun; Peng, Haiyan Journal of Physics: Condensed Matter, Vol. 30, Issue 15 https://doi.org/10.1088/1361-648x/aab40d	journal	March 2018
Influence of magnetic ordering on the spectral properties of binary transition metal oxides Mandal, Subhasish; Haule, Kristjan; Rabe, Karin M. Physical Review B, Vol. 100, Issue 24 https://doi.org/10.1103/physrevb.100.245109	journal	December 2019
Direct imaging of electron transfer and its influence on superconducting pairing at FeSe/SrTiO ₃ interface Zhao, Weiwei; Li, Mingda; Chang, Cui-Zu Science Advances, Vol. 4, Issue 3 https://doi.org/10.1126/sciadv.aao2682	journal	March 2018
Hund-enhanced electronic compressibility in FeSe and its correlation with T$_c$ Arribi, Pablo Villar; Medici, Luca de' arXiv https://doi.org/10.48550/arxiv.1803.01494	text	January 2018
Influence of magnetic ordering on the spectral properties of binary transition metal oxides Mandal, Subhasish; Haule, Kristjan; Rabe, Karin M. arXiv https://doi.org/10.48550/arxiv.1909.09189	text	January 2019

Similar Records

Ab initio study of cross-interface electron-phonon couplings in FeSe thin films on

{SrTiO}_{3}

and

{BaTiO}_{3}

Journal Article · Fri Apr 22 00:00:00 EDT 2016 · Physical Review B · OSTI ID:1524039

Wang, Y.; Linscheid, A.; Berlijn, T.; +1 more

Electronic Origin of T_c in Bulk and Monolayer FeSe

Journal Article · Sat Jan 23 00:00:00 EST 2021 · Symmetry · OSTI ID:1524039

Acharya, Swagata; Pashov, Dimitar; Jamet, Francois; +1 more

Intrinsic interfacial van der Waals monolayers and their effect on the high-temperature superconductor

{FeSe / SrTiO}_{3}

Journal Article · Mon Oct 14 00:00:00 EDT 2019 · Physical Review B · OSTI ID:1524039

Sims, Hunter; Leonard, Donovan N.; Birenbaum, Axiel Yaël L.; +6 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY

Title: How Correlated is the FeSe / SrTiO 3 System?

Citation Formats

References (45)

Cited By (8)

Similar Records

Related Subjects

Title: How Correlated is the $FeSe / {SrTiO}_{3}$ System?