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Physical Review B
The structures of the clean and hydrated hematite ␣-Fe 2 O 3 ͑1102͒ surfaces were investigated using density functional theory, and the free energies of the surfaces in chemical equilibrium with water were calculated as a function of temperature and oxygen partial pressure using ab initio thermodynamics. At 298.15 K, the predicted lowest-energy surface, in equilibrium with 20 Torr H 2 O has a stoichiometry of ͑H 2 O͒ 2 -X-͑HO͒ 2 -Fe 2 -O 2 -R, where X denotes a vacancy of an atomic layer of Fedoi:10.1103/physrevb.75.075425 fatcat:qqf5w33covcqtdfp4xpggpmbmy