SrTiO3 (001) (2x1) reconstructions: first-principles calculations of surface energy and atomic structure compared with scanning tunnelling microscopy images

Karen Johnston, Martin R. Castell, Anthony T. Paxton, Michael W. Finnis

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Abstract

s131d and s231d reconstructions of the (001) SrTiO3 surface were studied using the first-principles fullpotential
linear muffin-tin orbital method. Surface energies were calculated as a function of TiO2 chemical
potential, oxygen partial pressure and temperature. The s131d unreconstructed surfaces were found to be
energetically stable for many of the conditions considered. Under conditions of very low oxygen partial
pressure the s231d Ti2O3 reconstruction [Martin R. Castell, Surf. Sci. 505, 1 (2002)] is stable. The question
as to why STM images of the s131d surfaces have not been obtained was addressed by calculating charge
densities for each surface. These suggest that the s231d reconstructions would be easier to image than the
s131d surfaces. The possibility that the presence of oxygen vacancies would destabilise the s131d surfaces
was also investigated. If the s131d surfaces are unstable then there exists the further possibility that the s2
31d DL-TiO2 reconstruction [Natasha Erdman et al. Nature (London) 419, 55 (2002)] is stable in a TiO2-rich
environment and for pO2
.10−18 atm.
Original languageEnglish
Article number085415
Number of pages12
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume70
DOIs
Publication statusPublished - 26 Aug 2004

Keywords

  • SrTiO3 (001) (2x1) reconstructions
  • principles
  • calculations
  • surface energy
  • atomic structure
  • scanning
  • tunneling
  • microscopy images

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