Self-consistent tight-binding models of defects in silicon
Khakimov, Z.M.; Umarova, F.T.; Sulaymonov, N.T.; Tereshchuk, P.L.
Abstracts of 2.Eurasian Conference on Nuclear Science and its Application2002
Abstracts of 2.Eurasian Conference on Nuclear Science and its Application2002
AbstractAbstract
[en] Molecular-dynamics (Md) simulations with forces derived directly from electronic structure calculations have now become a valid research tool in the condensed matter physics. These simulations are very efficient when combined with the semi-empirical electronic structure calculation methods such as tight-binding (TB) ones. To this aim a number of tight-binding electronic structure and total energy calculation methods have been developed so far and in wide used for MD simulations of solids, atomic clusters, surfaces, and defects. However, the range of systems and phenomena for which these methods can be reliably applied is very restricted yet. This is due to, at least, two reasons. The first, these methods introduce a large number of fitting parameters that have no definite physical meanings and cannot be related with chemistry of interacting atoms, requiring a large database for their fitting, which is mostly incomplete or inaccessible. The second, a number of fundamentally and practically interesting systems such as surfaces, interfaces, defects in solids, and clusters of atoms (nano-structures) can not be adequately treated without self-consistent account for charge distribution in a system. One of the most challenging problems in this respect is the state (position in a lattice) and motion (diffusion, migration) of defects and impurities, as well as their interactions and electrical levels in semiconductors, which are strongly dependent on charge states of defects and impurities. However, the TB practitioners have not paid much attention to these issues, exploiting sometimes a Hubbard-like term only in order to prevent unphysical charge transferring between atoms. This paper presents development of tight-binding molecular dynamics approach based on the combination of the self-consistent tight-binding method of new generation and new more accurate integration algorithm of Newtonian equation of motion and its application to number of fundamental defects and impurity-defect interactions in silicon
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Ministry of Energy and Mineral Resources of the Republic of Kazakhstan, Astana (Kazakhstan); Atomic Energy Committee of the Republic of Kazakhstan, Almaty (Kazakhstan); Inst. of Nuclear Physics, Almaty (Kazakhstan); Nuclear Society of the Republic of Kazakhstan, Almaty (Kazakhstan); Engineering Academy of the Republic of Kazakhstan, Almaty (Kazakhstan); 482 p; ISBN 9185-2-X; ; 2002; p. 290-291; 2. Eurasian Conference on Nuclear Science and its Application; 2.Eurasian Conference on Nuclear Science and its Application; Almaty (Kazakhstan); 16-19 Oct 2002; 2 refs.
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Conference
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