Ab initio calculations of the atomic and electronic structure of layered Ba0.5Sr0.5TiO3 structures

S. Piskunov, E. A. Kotomin, D. Fuks, S. Dorfman

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


Understanding of the atomic and electronic structure of Ba cSr1 - cTiO3 (BST) solid solutions is important for several applications including the non-volatile ferroelectric memories (dynamic random access memory, DRAM). We present results of ab initio calculations of several spatial arrangements of Ba0.5Sr 0.5TiO3 solid solutions based on DFT-HF B3PW hybrid method. We calculate the atomic and electronic structure, the effective charges, interatomic bond populations, the electronic density distribution, and densities of states for three layered structures with the same composition. The suggested method reproduces experimental lattice parameters of both pure BaTiO3 and SrTiO3. The calculated optical band gaps for the pure SrTiO3 and BaTiO3 are in a good agreement with experimental data, much better than those from the standard LDA or HF calculations. In the studied BST structures with the equiatomic composition (c = 0.5) the gap is reduced by ca. 0.2 eV. The electron density maps demonstrate the covalency effects in the Ti-O bonding. The electron density near the Sr atoms is stronger localized, as compared with the Ba ions.

Original languageEnglish
Pages (from-to)15-18
Number of pages4
JournalMaterials Science and Engineering B: Solid-State Materials for Advanced Technology
Issue number1-3
StatePublished - 25 Apr 2005


  • Atomic structure
  • BaSr TiO
  • Electronic structure
  • Perovskite solid solutions

ASJC Scopus subject areas

  • Materials Science (all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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