1. Bi layers on the Mo(112) surface: A DFT study.
- Author
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Yakovkin, I.N. and Petrova, N.V.
- Subjects
- *
SURFACE states , *VALENCE bands , *DENSITY of states , *ATOMS , *DENSITY - Abstract
• Relativistic DFT calculations have been performed for bi layers on the Mo(112) surface. • Bi atoms tend to occupy adsorption sites in Mo(112) surface furrows. • For a complete Bi monolayer, the most favored is the centered c(2 × 1) structure. • No Bi-induced surface states were found along Γ – X, corresponding to the direction along furrows. • In contrast, along Γ – y the SOC-split surface band moves upwards with increasing Bi coverage and twice crosses E F. Relativistic DFT calculations performed for Bi layers adsorbed on the Mo(112) surface have shown that Bi atoms tend to occupy adsorption sites in furrows and, at a half-monolayer coverage, form a rectangular p(2 × 1) structure. For a complete Bi monolayer, the most preferred structure is the centered c(2 × 1) structure, with one half of Bi adatoms in on-row sites. No Bi-induced surface states have been indicated along Γ – X, corresponding to the direction along furrows, which can explain only minor changes in the band structure and density of states in vicinity of E F with increasing Bi coverage. On the contrary, changes in the band structure along Γ – Y turn out to be very significant. Specifically, the SOC-splitting band, associated with surface states generated by the Bi adlayer, moves upward and twice crosses E F thus becoming a valence band. This feature may be important in the search for new layered structures for nano and spin-electronics. Band structures along Γ – Y for Bi p(2 × 1) (a), c(2 × 1) (b), and Sb p(2 × 1) (c) layers on Mo(112). The states located predomoinantly in Bi layers are marked by red-white circles. Blue lines an circles in (a) indicate the states located at Mo surface rows. [Display omitted] [ABSTRACT FROM AUTHOR]
- Published
- 2024
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