Site-selective electronic structure of pure and doped Ca[subscript 2]O[subscript 3]Fe[subscript 3]S[subscript 2]
Name
PhysRevB.98.045130.pdf
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Author(s)
Craco, L.
Alafailakawi, A. M.
Karki, B.
Leoni, S.
Freelon, Byron
Date Issued
July 2018
Journal
Physical Review B
Publisher
American Physical Society
Citation
Craco, L., et al. “Site-Selective Electronic Structure of Pure and Doped Ca[subsccript 2]O[subscript 3]Fe[subscript 3]S[subscript 2].” Physical Review B, vol. 98, no. 4, July 2018. © 2018 American Physical Society
Version
Final published version
Abstract
Using density functional dynamical mean-field theory we investigate the site-selective electronic structure of Ca[subscript 2]O[subscript 3]Fe[subscript 3]S[subscript 2]. We confirm that the parent compound with two distinct iron sites is a multiorbital Mott insulator similar to La[subscript 2]O[subscript 3]Fe[subscript 2]S[subscript 2]. Upon electron/hole doping, carrier localization is found to persist in the two active iron channels because the chemical potential lies in a gap structure with anisotropic and almost vanishing states near the Fermi energy. This emergent behavior stems from large electronic reconstruction caused by dynamical spectral weight transfer involving states with distinct d-shell occupancies and orbital character at low energies. We detail the implications of our microscopic analysis and discuss the underlying physics which will emerge in future experiments on Ca[subsccript 2]O[subscript 3]Fep[subscript 3]S[subscript 2]}.
MIT Department
Massachusetts Institute of Technology. Department of Physics
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.98.045130
