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Please use this identifier to cite or link to this item: http://elib.bsu.by/handle/123456789/9808
Title: Effect of Hydrostatic Pressure on Self-interstitial Diffusion in Si, Ge, Si<Ge> Crystals: Quantum-chemical Simulations
Authors: Belko, V. I.
Gusakov, V.
Keywords: ЭБ БГУ::ЕСТЕСТВЕННЫЕ И ТОЧНЫЕ НАУКИ::Химия
ЭБ БГУ::ОБЩЕСТВЕННЫЕ НАУКИ::Информатика
Issue Date: 2008
Citation: Gusakov, V. Effect of Hydrostatic Pressure on Self-interstitial Diffusion in Si, Ge, Si<Ge> Crystals: Quantum-chemical Simulations / V. Gusakov [et al.] // Solid State Phenomena. – 2008. – Vol. 131-133 .– P. 271-275
Abstract: A theoretical modeling of the diffusion of self-interstitials in silicon and germanium crystals both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical (PM3, PM5) and ab-initio (SIESTA) methods. According to the simulation for the Si and Ge neutral interstitials (I0) both in silicon and germanium crystals more stable configuration is <110> split interstitial. T is the stable configuration for the double positive interstitial I++, but the interstitial is displaced from the high-symmetry site. Stability of <110> splitinterstitial is not changed under hydrostatic pressure. The activation barriers for the diffusion of interstitials were determined and equal to ΔEa(Si)(<110> -> T1)=0.69 eV; ΔEa (Ge)(<110> -> T1)=1.1 eV. For mixed interstitials the calculated activation barriers equal SiEmix = 1.06 eV, GeEmix = 0.86 eV. Hydrostatic pressure decreases the activation barriers ΔEa(Si), ΔEa (Ge).
Description: Официальная ссылка на текст работы: http://www.scientific.net/SSP.131-133.271
URI: http://elib.bsu.by/handle/123456789/9808
Appears in Collections:Статьи факультета прикладной математики и информатики

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