First principles energetic calculations of sapphire (0001) and (1 1 02) surfaces

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Various crystallographic faces of sapphire, the undoped single crystal {alpha}-Al{sub 2}O{sub 3}, have been widely used as substrates fro depositing thin films of metals, semiconductors, and insulators for basic scientific studies and for microelectronic applications. Epitaxial TiO{sub 2} and VO{sub 2} 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 ... continued below

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Pages: (4 p)

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Guo, J.; Ellis, D.E. & Lam, D.J. March 1, 1992.

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Description

Various crystallographic faces of sapphire, the undoped single crystal {alpha}-Al{sub 2}O{sub 3}, have been widely used as substrates fro depositing thin films of metals, semiconductors, and insulators for basic scientific studies and for microelectronic applications. Epitaxial TiO{sub 2} and VO{sub 2} 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.

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Pages: (4 p)

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OSTI; NTIS; GPO Dep.

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  • 8. international conference on advanced science and technology, Argonne, IL (United States), 28 Mar 1992

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  • Other: DE92010908
  • Report No.: ANL/CP-75723
  • Report No.: CONF-9203110--1
  • Grant Number: W-31109-ENG-38
  • Grant Number: FG02-84ER45097
  • Office of Scientific & Technical Information Report Number: 5402071
  • Archival Resource Key: ark:/67531/metadc1063601

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  • March 1, 1992

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  • Feb. 4, 2018, 10:51 a.m.

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  • April 17, 2018, 2:49 p.m.

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Guo, J.; Ellis, D.E. & Lam, D.J. First principles energetic calculations of sapphire (0001) and (1 1 02) surfaces, article, March 1, 1992; Illinois. (digital.library.unt.edu/ark:/67531/metadc1063601/: accessed May 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.