How Correlated is the System?
Abstract
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.
- Authors:
-
- 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
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1524039
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 119; Journal Issue: 6; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Mandal, Subhasish, Zhang, Peng, Ismail-Beigi, Sohrab, and Haule, K. How Correlated is the FeSe/SrTiO3 System?. United States: N. p., 2017.
Web. doi:10.1103/PhysRevLett.119.067004.
Mandal, Subhasish, Zhang, Peng, Ismail-Beigi, Sohrab, & Haule, K. How Correlated is the FeSe/SrTiO3 System?. United States. https://doi.org/10.1103/PhysRevLett.119.067004
Mandal, Subhasish, Zhang, Peng, Ismail-Beigi, Sohrab, and Haule, K. Tue .
"How Correlated is the FeSe/SrTiO3 System?". United States. https://doi.org/10.1103/PhysRevLett.119.067004. https://www.osti.gov/servlets/purl/1524039.
@article{osti_1524039,
title = {How Correlated is the FeSe/SrTiO3 System?},
author = {Mandal, Subhasish and Zhang, Peng and Ismail-Beigi, Sohrab and Haule, K.},
abstractNote = {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.},
doi = {10.1103/PhysRevLett.119.067004},
journal = {Physical Review Letters},
number = 6,
volume = 119,
place = {United States},
year = {Tue Aug 08 00:00:00 EDT 2017},
month = {Tue Aug 08 00:00:00 EDT 2017}
}
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Works referencing / citing this record:
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