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Updated: Feb 22, 2026

Preparation of Authigenic Pyrite from Methane-bearing Sediments for In Situ Sulfur Isotope Analysis Using SIMS
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How Correlated is the FeSe/SrTiO_{3} System?

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|September 27, 2017
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Electronic correlations significantly impact the atomic structure and electronic properties of monolayer FeSe. These correlations, influenced by the Se-Fe-Se angle and Hund

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Surface Science

Background:

  • Monolayer FeSe exhibits a significantly higher critical temperature (∼10x) compared to its bulk phase.
  • The electronic structure of monolayer FeSe differs from its bulk counterpart, prompting further investigation.
  • SrTiO3 serves as a substrate for monolayer FeSe, potentially influencing its properties.

Purpose of the Study:

  • To investigate the effects of electronic correlations on the atomic geometry and electronic structure of monolayer FeSe on SrTiO3.
  • To understand the role of the Se-Fe-Se angle and correlation strength (Hund's J vs. Hubbard U) in monolayer FeSe.
  • To explore the impact of electron doping via oxygen vacancies in SrTiO3 on the electronic correlations.

Main Methods:

  • Combined density functional theory (DFT) and dynamical mean-field theory (DMFT) calculations.
  • Analysis of atomic-scale geometry and electronic structure.
  • Investigation of temperature-dependent electronic properties.

Main Results:

  • Electronic correlations significantly affect the atomic geometry and electronic structure of monolayer FeSe.
  • Se-Fe-Se angle is a dominant factor controlling correlations, with increased sensitivity in the monolayer.
  • Correlations are more dependent on Hund's J than Hubbard U, consistent with Hund's metallic behavior.

Conclusions:

  • Electronic correlations play a crucial role in the unique properties of monolayer FeSe.
  • The Hund's metallic nature is confirmed by the observed orbital selective crossover.
  • Electron doping in SrTiO3 enhances correlation strength, particularly in the dxy orbital, by modifying the Se-Fe-Se angle.