Please use this identifier to cite or link to this item:
|Title:||Tight-binding molecular dynamics simulations of semiconductor alloys: Clusters, surfaces, and defects||Authors:||Feng, Y.P.
|Issue Date:||26-May-1997||Citation:||Feng, Y.P., Ong, C.K., Poon, H.C., Tománek, D. (1997-05-26). Tight-binding molecular dynamics simulations of semiconductor alloys: Clusters, surfaces, and defects. Journal of Physics Condensed Matter 9 (21) : 4345-4364. ScholarBank@NUS Repository. https://doi.org/10.1088/0953-8984/9/21/003||Abstract:||We extend the tight-binding molecular dynamics technique to simulations of III-V semiconductor alloy clusters, surfaces, and defects. The total energy of the alloy system is calculated using a newly developed tight-binding parametrization of ab initio band structures of bulk alloys and their pure components, for different structures and lattice parameters. The non-local binding in the lattice is compensated by pairwise repulsion to reproduce the ab initio total energies. Molecular dynamics techniques are incorporated into the tight-binding total energy scheme following the prescription of Khan and Broughton (Khan F S and Broughton J Q 1989 Phys. Rev. B 39 8592). The method is used to study small GamAsn clusters, the GaAs(110) surface, and an As vacancy in bulk GaAs. Good agreement with previous studies and available experimental results is obtained in each case.||Source Title:||Journal of Physics Condensed Matter||URI:||http://scholarbank.nus.edu.sg/handle/10635/98408||ISSN:||09538984||DOI:||10.1088/0953-8984/9/21/003|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Jun 27, 2019
WEB OF SCIENCETM
checked on Jun 19, 2019
checked on Jun 14, 2019
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.