Electronic structure of monolayer FeSe on Si(001) from first principles

0561977 - FZÚ 2023 RIV CH eng J - Článek v odborném periodiku
Carva, K. - Vlaic, P. - Honolka, Jan
Electronic structure of monolayer FeSe on Si(001) from first principles.
Nanomaterials. Roč. 12, č. 2 (2022), č. článku 270. E-ISSN 2079-4991
Grant CEP: GA ČR GA19-13659S
Institucionální podpora: RVO:68378271
Klíčová slova: high-Tc Fe-based superconductivity * interface effects * first-principles calculations
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 5.3, rok: 2022
Způsob publikování: Open access

The huge increase in the superconducting transition temperature of FeSe induced by an interface to SrTiO3 remains unexplained to date. However, there are numerous indications of the critical importance of specific features of the FeSe band topology in the vicinity of the Fermi surface. Here, we explore how the electronic structure of FeSe changes when located on another lattice matched substrate, namely a Si(001) surface, by first-principles calculations based on the density functional theory. We study non-magnetic (NM) and checkerboard anti-ferromagnetic (AFM) magnetic orders in FeSe and determine which interface arrangement is preferred. Our calculations reveal interesting effects of Si proximity on the FeSe band structure. Bands corresponding to hole pockets at the G point in NM FeSe are generally pushed down below the Fermi level, except for one band responsible for a small remaining hole pocket.

Trvalý link: https://hdl.handle.net/11104/0334410