DFT study of Sb layers on the Mo(112) surface

Relativistic DFT calculations, performed for Sb layers adsorbed on the Mo (112) surface, have revealed a strong interaction of Sb adatoms with the surface. At low coverages, the layer is predicted to form a c (2 × 2) structure, while for a complete Sb monolayer the most favorable structure is the p...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2022-07, Vol.636, p.413894, Article 413894
Main Authors: Yakovkin, I.N., Petrova, N.V.
Format: Article
Language:English
Subjects:
Adatoms
Adsorption
Band structure
Bands
Bilayers
Crystal structure
Density functional calculations
Metallizing
Mo surface
Sb layers
Spin-orbit interactions
Strong interactions (field theory)
Thin films
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Summary:Relativistic DFT calculations, performed for Sb layers adsorbed on the Mo (112) surface, have revealed a strong interaction of Sb adatoms with the surface. At low coverages, the layer is predicted to form a c (2 × 2) structure, while for a complete Sb monolayer the most favorable structure is the p (1 × 1), which forms despite a minor one-dimensional compressing of the layer in the direction along the Mo (112) surface furrows. This structure is favorable also for complete bilayer and 3-layer films, so that very thin Sb layers reproduce the furrowed structure of the Mo (112) surface. The adsorbed Sb layers cause a significant redistribution of the densities of states, which, however, does not increase enough at the Fermi level to produce any substantial metallization of the film. The spin-orbit coupling causes only minor changes in the band structure, while Sb layer on one face of the Mo (112) slab destroys the inversion symmetry of the adsorption system thus leading to the appearance of the Rashba-type splitting of the bands. •DFT calculations show a strong interaction of Sb adatoms with the Mo (112) surface.•At low coverages, Sb on Mo (112) is predicted to form a c (2 × 2) structure.•Adsorbed Sb layers reproduce the furrowed structure of the Mo (112) surface.•Sb adlayers do not produce any substantial surface metallization.•Sb layer on one face of the Mo (112) film causes the spin-orbit splitting of the bands.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2022.413894