Lennard-Jones Centre for Computational Materials Science

Ab initio calculations of doping mechanisms in SrTiO3

Astala, RK and Bristowe, PD (2004) Ab initio calculations of doping mechanisms in SrTiO3. Modelling and Simulation in Materials Science and Engineering, 12. pp. 79-90. ISSN 0965-0393

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A density functional plane-wave pseudopotential method is used to study the formation energy of a number of acceptor- and donor-type defects in SrTiO3 as a function of oxidizing atmosphere and doping levels in the bulk crystal. Of the three donor defects (V-O, Nb-Ti and Al-Sr) and two acceptor defects (Na-Sr and Al-Ti) considered in this study, Nb-Ti and Na-Sr impurities are predicted to have the largest effect on electrical conductivity. The Al impurity is amphoteric and Al-Ti and Al-Sr can compensate one another. However, the relative abundance of Al-Ti and Al-Sr is found to depend on the oxidizing conditions. In a highly oxidizing environment Al-Ti is preferred, resulting in p-type material. Therefore, the Al self-compensation mechanism is predicted to be less effective in conditions where the oxygen partial pressure is high.

Item Type: Article
Uncontrolled Keywords: electronic-structure geometry pristine solute-incorporated srtio3 strontium-titanate doped srtio3 grain-boundary
Depositing User: Unnamed user with email sms67@eng.cam.ac.uk
Date Deposited: 05 Mar 2014 14:42
Last Modified: 19 Jun 2021 13:44

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