Investigation of the geometric and electronic structures of ErSi (2− x) with the density functional theory and comparison with STM images

• Published in: Surface science Vol. 595; no. 1; pp. 40 - 48
• Main Authors: Duverger, E., Palmino, F., Ehret, E., Labrune, J.-C.
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 05.12.2005; Amsterdam Elsevier Science; New York, NY Elsevier
• Subjects: Condensed Matter; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Density functional theory; Erbium; Exact sciences and technology; Interface; Materials Science; Physics; Silicon surface; STM; Wien2k simulation; Wien2k simulation; Density functional theory; Silicon surface; STM; Erbium; Interface; Scanning tunneling microscopy; Electronic structure; Simulation; Rare earths; Density functional method; Silicon
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/j.susc.2005.07.036

Study of ErSi (2− x) surfaces system is submitted at one controversy in reason of the STM images bias voltage dependence. In this article, we have investigated by means of calculations issued of the density functional theory (DFT), atomic surface density for 2D and 3D epitaxial erbium silicide on Si(1 1 1). DOS (density of state) in front of the surface, calculated with Wien2k, permits to simulate scanning tunneling microscopy (STM) images in function of the bias voltage and to discriminate the different surface arrangements. The calculations confirm the model of structure accepted and give some new elements in order to close the controversy on the question.