Surface structure and electronic states of epitaxial β-FeSi.sub.2./sub.(100)/Si(001) thin films: Combined quantitative LEED, ab initio DFT, and STM study

0436120 - FZÚ 2015 RIV US eng J - Journal Article
Romanyuk, Olexandr - Hattori, K. - Someta, M. - Daimon, H.
Surface structure and electronic states of epitaxial β-FeSi₂(100)/Si(001) thin films: Combined quantitative LEED, ab initio DFT, and STM study.
Physical Review. B. Roč. 90, č. 15 (2014), "155305-1"-"155305-9". ISSN 1098-0121
Grant - others:AVČR(CZ) M100101201; Murata Science Foundation(JP) Project n. 00295
Institutional support: RVO:68378271
Keywords : iron silicide * LEED I-V * DFT * STM * surface reconstruction * surface states
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.736, year: 2014

The surface structure of epitaxial β-FeSi2(100) thin film grown on Si(001) was analyzed using the quantitative low-energy electron diffraction intensity-voltage (LEED I-V) method, ab initio density functional theory (DFT) calculations, and scanning tunneling microscopy (STM). The iron-silicide film truncation and atomic surface structure were determined by LEED I-V method. Significant atomic relaxations within the topmost surface layers were revealed by the LEED I-V method and confirmed by DFT. The simulated STM patterns from the best-fit model agree well with the measured STM images on the β-FeSi2(100)/Si(001)-p(2 × 2) surface. Electronic band structure analysis of the bulk and epitaxial β-FeSi2(100) was carried out. Surface electronic states were identified by a partial k-resolved atomic-orbital based local density-of-state analysis.
Permanent Link: http://hdl.handle.net/11104/0239898