Stability of Sr adatom model structures for SrTiO3(001) surface reconstructions

L. Liborio, C.G. Sanchez, Anthony Paxton, M.W. Finnis

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)


We report results of first-principles calculations on the thermodynamic stability of different Sr adatom structures that have been proposed to explain some of the observed reconstructions of the (001) surface of strontium titanate (Kubo and Nozoye 2003 Surf Sci. 542 177). From surface free energy calculations, a phase diagram is constructed indicating the range of conditions over which each structure is most stable. These results are compared with Kubo and Nozoye's experimental observations. It is concluded that low Sr adatom coverage structures can only be explained if the surface is far from equilibrium. Intermediate coverage structures are stable only if the surface is in or very nearly in equilibrium with the strontium oxide.
Original languageEnglish
Pages (from-to)L223-L230
Number of pages8
JournalJ. Phys. Cond. Matt.
Issue number23
Publication statusPublished - 15 Jun 2005

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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