期刊名称：Journal of Computational Science and Technology
电子版ISSN：1881-6894
出版年度：2008
卷号：2
期号：4
页码：478-487
DOI：10.1299/jcst.2.478
出版社：The Japan Society of Mechanical Engineers
摘要：The effect of compressive or tensile plane-stress on formation energies and electronic properties of point defects in Si single crystal was studied by first principles approach for in-plane strain up to 5.0 %. It was found that the formation energy of interstitial Si ( I ) decreased under tensile in-plane strain. On the other hand, the formation energy of vacancy ( V ) decreased under compressive in-plane strain. The most stable states of I and V in intrinsic Si were I +2 at T site and V 0 respectively, independent of type and value of the in-plane strain.
关键词：Ab Initio Analysis;Plane-Stressed Si;Point Defects;Formation Energy
