title: Atomic and electronic origins of a type- C defect on Si(001)
abstract: We present an extensive set of ab initio calculations for a type- C defect on Si(001). Various models belonging to subsurface defects are studied. A substitutional B in the second surface layer is predicted as a possible atomic origin of this defect. However, H and O coupled with second-layer vacancies and a substitutional C are not responsible for a type- C defect. We also discuss how the electronic structure of a type- C defect contributes to its specific scanning tunneling microscopy images.
authors.affiliation: Electrotechnical Laboratory, 1-1-4 Umezono, Tsukuba 305-8568, Japan.
authors.initials: T
authors.lastname: Miyazaki
authors.initials: T
authors.lastname: Uda
authors.initials: K
authors.lastname: Terakura