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

0561977 - FZÚ 2023 RIV CH eng J - Journal Article
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
R&D Projects: GA ČR GA19-13659S
Institutional support: RVO:68378271
Keywords : high-Tc Fe-based superconductivity * interface effects * first-principles calculations
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 5.3, year: 2022
Method of publishing: 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.

Permanent Link: https://hdl.handle.net/11104/0334410