Structure, energy, and electronic properties of the {Sigma} = 13 {l_brace}510{r_brace} tilt grain boundary structure in Si

Conference · Wed Dec 31 00:00:00 EST 1997

OSTI ID:348930

Morris, J R; Lu, Z Y; Ring, D M; Xiang, J B; Ho, K M; Wang, C Z ^[1]; Fu, C L ^[2]

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1. Ames Lab., IA (United States)
2. Oak Ridge National Lab., TN (United States). Metals and Ceramics Div.

The authors have examined a variety of structures for the {l_brace}510{r_brace} symmetric tilt boundary in Si, using first-principles calculations. These calculations show that the observed structure in Si is the lowest energy structure. This structure is more complicated than what is necessary to preserve four-fold coordination. They compare the results to classical and tight-binding models, in order to test these empirical approaches.

• Research Organization: Ames Lab., Ames, IA (United States)
• Sponsoring Organization: USDOE Office of Energy Research, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 348930
• Report Number(s): IS-M-877; CONF-971201-; ON: DE99002539; TRN: AHC29920%%81
• Resource Relation: Conference: 1997 fall meeting of the Materials Research Society, Boston, MA (United States), 1-5 Dec 1997; Other Information: PBD: [1997]
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
GRAIN BOUNDARIES
SILICON
ELECTRONIC STRUCTURE
CRYSTALLOGRAPHY
BINDING ENERGY