Theoretical studies of Sm/Si(111 )-n x 1 (n = 5, 7) and Sm/Si(111 )-(8 x 2) structures

• Published in: Surface science Vol. 603; no. 17; pp. 2771 - 2776
• Main Authors: PALMINO, F, DUVERGER, E
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier 01.09.2009
• Subjects: Chemical Physics; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Electronics; Engineering Sciences; Exact sciences and technology; Physics; Density of states; Silicon surface; Theoretical study; Rare-earth (RE); STM; Density functional theory (DFT); Scanning tunneling microscopy; Simulation; Rare earths; Density functional method; Silicon; Samarium; VASP simulations; Interface; Local density of states (LDOS)
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/j.susc.2009.07.018

In this study we employ a state-of-the-art pseudopotential method to perform local density of states (LDOS) calculations of n x 1 (n = 5, 7) and (8 x 2) reconstructions induced by the adsorption of rare-earth samarium (RE) in the submonolayer range. We conducted a full comparison between images from scanning tunneling microscopy (STM) and theoretical LDOS. Images taken of both filled and empty states show the effects induced by honeycomb chains and Seiwatz chains. We conclude that LDOS calculations are consistent with the assignment of features observed experimentally by STM.