Doping SrTiO3 supported FeSe by excess atoms and oxygen vacancies

Shanavas, Kavungal Veedu; Singh, David J.

doi:10.1103/PhysRevB.92.035144

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)

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

Sponsoring Organization:: USDOE Office of Science (SC); 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, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 3 Vol. 92; ISSN 1098-0121; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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