Site-selective electronic structure of pure and doped Ca[subscript 2]O[subscript 3]Fe[subscript 3]S[subscript 2]
Author(s)
Craco, L.; Alafailakawi, A. M.; Karki, B.; Leoni, S.; Freelon, Byron![Thumbnail](/bitstream/handle/1721.1/117127/PhysRevB.98.045130.pdf.jpg?sequence=6&isAllowed=y)
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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]}.
Date issued
2018-07Department
Massachusetts Institute of Technology. Department of PhysicsJournal
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
ISSN
2469-9950
2469-9969