Layer intermixing during metal/metal oxide adsorption: Ti/sapphire(0001)

C. Verdozzi, P.A. Schultz, Ruqian Wu, A.H. Edwards, and Nicholas Kioussis
Phys. Rev. B 66, 125408 – Published 26 September 2002
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Abstract

First principles density functional calculations for adsorption of Ti on Al2O3(0001) indicate that Ti:Al2O3(0001) interfaces become intermixed. Substitutional Ti replaces a surface Al atom rather than a subsurface Al, and the Al-terminated surface is unstable under Ti adsorption. Adsorbed Ti displaces the surface Al, resulting in a mixed Ti/Al interfacial layer instead of a sharp Ti:Al2O3 interface. Our results provide a coherent picture of the structural and electronic properties of this interface and are consistent with available experimental data.

  • Received 5 July 2002

DOI:https://doi.org/10.1103/PhysRevB.66.125408

©2002 American Physical Society

Authors & Affiliations

C. Verdozzi1, P.A. Schultz2, Ruqian Wu1,3, A.H. Edwards4, and Nicholas Kioussis1

  • 1Department of Physics, California State University Nortridge, Nortridge California 91330
  • 2Sandia National Laboratories, Albuquerque, New Mexico 87185-1413
  • 3Department of Physics and Astronomy, University of California, Irvine California 92697-4575
  • 4Air Force Research Laboratory, Kirtland AFB, New Mexico 87117-5776

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Vol. 66, Iss. 12 — 15 September 2002

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