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Quantum-mechanical simultion of the Fe-Si(001) system at the growth stage of a solid wetting layer
Russian version
Zavodinsky V.G. 1, Plusnin N.I. 2,3, Gorkusha O.A. 1
1Khabarovsk Branch of the Institute of Applied Mathematics, Far Eastern Branch of the Russian Academy of Sciences, Khabarovsk, Russia
2Budyonny Military Academy of the Signal Corps, St. Petersburg, Russia
3Institute of Automation and Control Processes, Far East Branch, Russian Academy of Sciences, Vladivostok, Russia
Email: vzavod@mail.com, plusnin@dvo.ru, o_garok@rambler.ru
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Within the framework of density functional theory and the pseudo-potential method, the atomic and electronic structures of the film-substrate system at 0 K in the state of minimum free energy were studied during step-by-step (with a step size of one atomic diameter of Fe) deposition of a Solid Wetting Layer (SWL) Fe up to a thickness of 8 monolayers (ML) onto a normal Si(001) lattice compressed by 1.33 times in the <011> direction. It is shown that SWL grows in three stages: first, 2D, i.e. SWL with compositions Fe2Si and FeSi is formed on a normal and, accordingly, compressed substrate, and then 2D-SWL Fe and 3D-SWL Fe are sequentially formed. During the growth process of SWL, a three-dimensional environment of Fe atoms is built and the degree of coordination of Fe atoms, with a Fe thickness of 6.4 ML, reaches 10. As a result of this, an electronic structure specific of the bulk phase (BP) Fe is formed. After which, at a thickness of 8 ML Fe, a metastable and stable BP Fe is formed with an bc monoclinic lattice and, accordingly, bcc, i.e. lattice on a normal and compressed substrate. This process is accompanied by compaction of adjacent layers of the Si substrate and their transformation into high-pressure phases. Keywords: solid wetting layer, atomic coordination, electronic states, Fe-Si(001), simulating.
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