DOI

Hybrid HF-DFT LCAO simulations of SrZrO3 and SrTiO 3(001) surface properties are performed in a single-slab model framework. The SrZrO3(001) surface was studied by an ab initio method for the first time. Three slab models with different surface terminations including up to 8 atomic planes were used for calculation of the various surface characteristics (surface energies, atomic charges, density of electronic states). The dependence of the results on the chosen model and on the kind of d-element is analyzed. The dissimilarity in the surface oxygen atom contributions to the total density of states of two crystals is attributed to the more ionic nature of Zr-O bonds compared to Ti-O bonds. It is found that in the case of SrZrO3 the electronic density is biased towards the SrO-terminated surface and this surface should be more basic in nature than the SrO surface of SrTiO3 crystal.

Original languageEnglish
Pages (from-to)2756-2763
Number of pages8
JournalPhysica Status Solidi (B) Basic Research
Volume243
Issue number12
DOIs
StatePublished - 1 Oct 2006

    Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

ID: 43150373