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Journal of Siberian Federal University. Mathematics & Physics, 2011, Volume 4, Issue 2, Pages 182–190
(Mi jsfu176)
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Theoretical investigation of $\mathrm{FeSi_2}$ nanofilms and interface silicon/iron silicide
Alexander S. Fedorova, Alexander A. Kuzubovb, Tatyana A. Kojevnikovab, Zaxar I. Popova, Sergey G. Ovchinnikova a L. V. Kirensky Institute of Physics, Siberian Branch of the Russian Academy of Sciences, Krasnoyarsk, Russia
b Siberian Federal University, Krasnoyarsk, Russia
Abstract:
Electronic and geometric structure of $\beta$-phase of crystal $\mathrm{FeSi_2}$ is investigated by DFT calculations at different isotropic and axial pressures. It is revealed unusial increasing of the dielectric gap under the pressures. Also it is investigated electronic and geometric structure of $\mathrm{FeSi_2}$ nanofilms as well as silicon/iron silicide interface. It is defined that these nanofilms have surface reconstruction and corresponding conductivity. It is shown that contact of (001) silicon surface and corresponding surface of $\beta-\mathrm{FeSi_2}$ silicide lead to narrow perfeсt interface having conductivity near fermi level mainly due to contribution of the silicide surface layers.
Keywords:
surface physical chemistry, reconstruction, ab-initio calculations, silicon, silicide.
Received: 05.10.2010 Received in revised form: 05.11.2010 Accepted: 10.12.2010
Citation:
Alexander S. Fedorov, Alexander A. Kuzubov, Tatyana A. Kojevnikova, Zaxar I. Popov, Sergey G. Ovchinnikov, “Theoretical investigation of $\mathrm{FeSi_2}$ nanofilms and interface silicon/iron silicide”, J. Sib. Fed. Univ. Math. Phys., 4:2 (2011), 182–190
Linking options:
https://www.mathnet.ru/eng/jsfu176 https://www.mathnet.ru/eng/jsfu/v4/i2/p182
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Abstract page: | 413 | Full-text PDF : | 105 | References: | 40 |
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