Title :
Ab Initio Calculations of the Si(001) Surface Reconstructions using Density Functional Theory
Author :
Zinchenko, Constantin Yu ; Shwartz, Nataly L. ; Yanovitskaja, Zoya Sh ; Morokov, Yuri N.
Author_Institution :
Novosibirsk State Tech. Univ.
Abstract :
Calculations of the Si(001) surface reconstructions were carried out using the model based on the density functional theory. Comparison of energy characteristic of surfaces with various reconstructions was done. The reconstruction c(4times2) was demonstrated to be the most energy favorable. Parameters of buckling dimers, that are the elements of this reconstruction, were determined
Keywords :
ab initio calculations; density functional theory; elemental semiconductors; silicon; surface reconstruction; ab initio calculations; buckling dimers; density functional theory; energy characteristic; silicon surface reconstructions; Atomic layer deposition; Density functional theory; Helium; Image reconstruction; Lattices; Physics; Slabs; Solids; Surface reconstruction; Temperature; DFT; Modeling; Si(001); reconstruction;
Conference_Titel :
Electron Devices and Materials, 2006. Proceedings. 7th Annual 2006 International Workshop and Tutorials on
Conference_Location :
Erlagol, Altai
Print_ISBN :
5-7782-0646-1
DOI :
10.1109/SIBEDM.2006.230306
