New tight-binding pair potentials for mineral oxides [electronic resource] : Application to {beta}-cassiterite (110), {beta}-tridymite (10{bar 1}0) and cristobalite (110).

Published: Washington, D.C. : United States. Dept. of Energy, 1992.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description: 7 pages : digital, PDF file
Additional Creators: Pacific Northwest Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information

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Summary

Tight-binding, total-energy (TBTE) methods have successfully predicted surface atomic geometries for a variety of semiconducting and insulating materials that are well described by a nearest-neighbor model of interatomic interactions. However, little work has been done on distant-neighbor models, which are required to study many important mineral oxides. In this paper we demonstrate one way in which the TBTE methodology can be extended to these materials. To illustrate this approach, we calculate surface atomic structures for cassiterite SnO₂ (110), β-cristobalite SiO₂(110) and β-tridymite SiO₂ (10T0).

Report Numbers

E 1.99:pnl-sa--20341
E 1.99: conf-920402--17
conf-920402--17
pnl-sa--20341

Subject(s)

Materials Science

Other Subject(s)

Note

Published through SciTech Connect.
04/01/1992.
"pnl-sa--20341"
" conf-920402--17"
"DE92014700"
1992 Material Research Society (MRS) spring meeting,San Francisco, CA (United States),27 Apr - 2 May 1992.
Godin, T.J.; LaFemina, J.P.

Funding Information

AC06-76RL01830

View MARC record | catkey: 14455222