(Color online) Unit cell of rutile with lattice parameters Å, Å.
(Color online) View of the three planes that comprise a) the (110) surface layer (b) the (100) surface layer of the rutile structure. Omit the bottom Ti and lowest two O ions in (b).
(Color online) The variation of slab energy as a function of vacuum width for (a) (100) and (b) (110) . The calculation cell included 6 f.u. of in 6 layers for (100) and 12 f.u. in 6 layers for (110). The solid lines serve as a guide to the eye only.
(Color online) The variation of surface energy as a function of slab thickness for the (100) and (110) slabs.
(Color online) Unrelaxed surface energy of (100) and (110) and as a function of slab thickness.
(Color online) The variation of surface energy as a function of slab thickness for (100) and (110).
Calculated enthalpies of formation for the and systems under consideration. No O-deficient bulk calculations were performed. The energy per f.u. of the nonstoichiometric systems accounts for the partial formula unit present.
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