Lennard-Jones Centre for Computational Materials Science

Ab initio study of the oxygen vacancy in SrTiO3

Astala, R and Bristowe, PD (2001) Ab initio study of the oxygen vacancy in SrTiO3. Modelling and Simulation in Materials Science and Engineering, 9. pp. 415-422. ISSN 0965-0393

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The electrical properties of SrTiO3 are strongly dependent on the oxygen vacancy concentration. We have studied the atomic and electronic properties of a single oxygen vacancy using a local spin density approximation-planewave pseudopotential method. The total energies, relaxed geometries, valence charge and spin densities, and densities of electron states are calculated for different charge states of the vacancy. The doubly positively charged state is found to be the most stable. With some charge states, a spin-polarized defect state is observed. Furthermore, we have evaluated the formation energy of the vacancy in the O-O --> V-O + 1/2O(2) process.

Item Type: Article
Uncontrolled Keywords: electronic-structure geometry pristine solute-incorporated srtio3 strontium-titanate
Depositing User: Unnamed user with email sms67@eng.cam.ac.uk
Date Deposited: 05 Mar 2014 14:42
Last Modified: 17 Jun 2021 15:42

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