Abstract
We report results of first-principles calculations on the thermodynamic stability of differentSr adatom structures that have been proposed to explain some of the observedreconstructions of the (001) surface of strontium titanate (Kubo and Nozoye 2003Surf. Sci. 542 177). From surface free energy calculations, a phase diagram isconstructed indicating the range of conditions over which each structure is most stable.These results are compared with Kubo and Nozoye’s experimental observations. Itis concluded that low Sr adatom coverage structures can only be explained ifthe surface is far from equilibrium. Intermediate coverage structures are stableonly if the surface is in or very nearly in equilibrium with the strontium oxide.
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