Point defect energies for strontium titanate: A pair-potentials study

Journal Article · Sat May 01 04:00:00 EDT 1999 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1006/jssc.1999.8191· OSTI ID:351522

Crawford, J; Jacobs, P ^[1]

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1. Univ. of Western Ontario, London, Ontario (Canada). Dept. of Chemistry

A crystal potential has been derived for strontium titanate and used to calculate the intrinsic defect properties of the room temperature cubic phase. Interactive potentials for a number of uni-, di-, tri-, and tetra-valent metal ions with O{sup 2{minus}}, sr{sup 2+}, and Ti{sup 4+} has been derived by well-tried methods, using HFSCF calculations of the ionic charge densities and the conserved density approximation. Kinetic energy, exchange, and correlation contributions to the total interaction energy are approximated by the corresponding contributions to an electron gas of the same charge density as the sum of the two SCF ionic charge densities at each separation R. These impurity-host lattice potentials are then used to calculate the solubility of these ions in cubic SrTiO{sub 3} as well as the possible mobility of these substituents.

• Sponsoring Organization: Natural Sciences and Engineering Research Council of Canada, Ottawa, ON (Canada)
• OSTI ID: 351522
• Journal Information: Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Journal Issue: 2 Vol. 144; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CHARGE DENSITY
COMPUTERIZED SIMULATION
CRYSTAL DEFECTS
DOPED MATERIALS
FERROELECTRIC MATERIALS
POTENTIALS
SOLUBILITY
STRONTIUM OXIDES
THEORETICAL DATA
TITANIUM OXIDES