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
Full text not available from this repository.Abstract
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 |
| Subjects: | UNSPECIFIED |
| Divisions: | UNSPECIFIED |
| 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 |
| DOI: |
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