Physics – Condensed Matter – Materials Science
Scientific paper
2000-03-03
Phys. Rev. Lett. 84, 3650-3653 (2000)
Physics
Condensed Matter
Materials Science
4 pages including 2 figures. Submitted to Phys. Rev. Lett. Related publications can be found at http://www.fhi-berlin.mpg.de/t
Scientific paper
10.1103/PhysRevLett.84.3650
We report that calculating the Gibbs free energy of the alpha-Al_2O_3 (0001) surfaces in equilibrium with a realistic environment containing both oxygen and hydrogen species is essential for obtaining theoretical predictions consistent with experimental observations. Using density-functional theory we find that even under conditions of high oxygen partial pressure, the metal terminated surface is surprisingly stable. An oxygen terminated alpha-Al_2O_3 (0001) surface becomes stable only if hydrogen is present on the surface. In addition, including hydrogen on the surface resolves discrepancies between previous theoretical work and experimental results with respect to the magnitude and direction of surface relaxations.
Chaka Anne
Scheffler Matthias
Wang Xiao-Gang
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