Effect of the environment on alpha-Al2O3 (0001) surface structures

  title={Effect of the environment on alpha-Al2O3 (0001) surface structures},
  author={Xiaona Wang and Chaka and Scheffler},
  journal={Physical review letters},
  volume={84 16},
We report that calculating the Gibbs free energy of the alpha-Al2O3 (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-Al2O3 (0001) surface becomes stable only if hydrogen… CONTINUE READING

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