First principles energetic calculations of sapphire (0001) and (1 1 02) surfaces [electronic resource].

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:: Pages: (4 pages) : digital, PDF file
Additional Creators:: Argonne National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information

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Summary:

Various crystallographic faces of sapphire, the undoped single crystal α-Al₂O₃, have been widely used as substrates fro depositing thin films of metals, semiconductors, and insulators for basic scientific studies and for microelectronic applications. Epitaxial TiO₂ and VO₂ thin films were successfully grown on (0001), (1102) and (1120) surfaces of sapphire substrates by the Metal Organic Chemical Vapor Deposition (MOCVD) technique in our experimental program. The present paper is one of our theoretical efforts in parallel with the experimental program to gain microscopic understandings of the effects of substrate structure on the epitaxial relationship and the overlayer lattice structure of thin film deposition. The first principles energetic calculations on the complicated surfaces like sapphire can now be carried out because of the recent development in our computer programs and availability of high speed super computers. The phase first principles means that the calculations are based only on the know physical laws and approximations, and are free of any adjustable parameters. A complete discussion of the theoretical formalism has been presented in our previous works.

Report Numbers:

E 1.99:anl/cp-75723
E 1.99: conf-9203110--1
conf-9203110--1
anl/cp-75723

Subject(s):

Materials Science

Other Subject(s):

Note:

Published through SciTech Connect.
03/01/1992.
"anl/cp-75723"
" conf-9203110--1"
"DE92010908"
8. international conference on advanced science and technology, Argonne, IL (United States), 28 Mar 1992.
Lam, D.J.; Ellis, D.E.; Guo, J.

Funding Information:

W-31109-ENG-38
FG02-84ER45097

View MARC record | catkey: 14458861