Lennard-Jones Centre for Computational Materials Science

First-principles calculations of an oxygen deficient Sigma=3 (111) [10(1)over-bar] grain boundary in strontium titanate

Astala, R and Bristowe, PD (2002) First-principles calculations of an oxygen deficient Sigma=3 (111) [10(1)over-bar] grain boundary in strontium titanate. Journal of Physics-Condensed Matter, 14. pp. 6455-6467. ISSN 0953-8984

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Abstract

Aft oxygen vacancy in a Sigma = 3 (111) [10 (1) over bar] grain boundary (GB) in SrTiO3 is modelled using DFT plane-wave pseudopotential methods. The formation energy of the vacancy in the boundary is found to depend on its charge state and on the electron chemical potential. There is a strong driving force for segregation when the vacancy is in the charge neutral state and this results in an electrostatic. potential barrier at the GB. The vacancy is found to act as a donor and the GB becomes n-type. The defect induces small atomic relaxations in an otherwise highly ordered GB structure.

Item Type: Article
Uncontrolled Keywords: defects geometry pristine solute-incorporated srtio3 ab-initio atomic-structure doped srtio3 electronic-structure calculations population analysis potentials
Subjects: UNSPECIFIED
Divisions: UNSPECIFIED
Depositing User: Unnamed user with email sms67@eng.cam.ac.uk
Date Deposited: 05 Mar 2014 14:41
Last Modified: 19 Jan 2021 10:42
DOI:

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