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Title:Computational Design of Silicon Suboxides: Chemical and Mechanical Forces on the Atomic Scale
Authors:Anatoli Korkin, Rodney J. Bartlett, V. V. Karasiev, J. C. Greer, T. M. Henderson and Gennadi Bersuker, 2006
Abstract: Silicon suboxides play an important role in different industrial applications, particularly in the form of the Si–SiO2 interface, which is one of the key elements in present day microelectronics and potentially in future nano-electronics as well. This paper focuses on the chemical and mechanical effects related to the existence of different oxidation states of Si atoms in SiO x systems with various Si:O composition and topology, such as O atoms in Si, the Si–SiO2 interface, and O vacancies in SiO2. We compare the stress–strain relation in SiO2 interfaces with (100), (111) and (110) surfaces, the relative stability of oxygen vacancies at different locations in Si–SiO2 layers and defects in Si and SiO2 crystals related to O migration. Our study is based on ab initio computations of molecular and periodic systems with both localized and plane wave basis sets.
ICHEC Project:Atomic scale model interfaces between high-k silicates and germanium
Publication:Journal of Computer-Aided Materials Design, Volume 13, Issue 1-3, pp. 185-200
URL: http://dx.doi.org/10.1007/s10820-006-9010-4
Keywords: Chemical and mechanical stress - Density functional theory - Periodic systems - Silicon suboxides - Sio2 interfaces
Status: Published

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