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Lookup NU author(s): Meaad Al-Hadidi, Professor Jon Goss, Professor Patrick Briddon, Raied Al-Hamadany, Mariam Ahmed, Dr Mark Rayson
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License (CC BY-NC 4.0).
Perovskite oxides have attracted both experimental and theoretical attentiondue to their high permittivities, with SrTiO3 used in waveguides, high capacity computer memory cells and dielectric elements in electronic devices. Different growth methods yield various qualities of material, and thin-films growth usingorganic precursors makes carbon contamination highly probable. Using density functional calculations, we have investigated various structural configurations of carbon in SrTiO3, and analysed the associated electronic properties and vibrational modes for carbon doped cubic SrTiO3. We find that carbon substitution of host species in SrTiO3 could be either electrically active, such as in the substitution of Sr or O, or electrically passive, which is the case with the iso-electronic substitution of Ti. The highly characteristic vibrational modes predicted for the different configurations provide a route to experimental identification. Additionally, formation energies suggest that CTi is generally more favourable, but under O-lean conditions oxygen substitution becomes significant, and for p-type material substitution of Sr is also possible.
Author(s): Al-Hadidi M, Goss JP, Briddon PR, AL-Hamadany R, Ahmed M, Rayson MJ
Publication type: Article
Publication status: Published
Journal: Modelling and Simulation in Materials Science and Engineering
Year: 2015
Volume: 23
Print publication date: 01/01/2015
Online publication date: 15/12/2014
Acceptance date: 23/10/2014
Date deposited: 17/12/2014
ISSN (print): 0965-0393
ISSN (electronic): 1361-651X
Publisher: Institute of Physics Publishing Ltd
URL: http://dx.doi.org/10.1088/0965-0393/23/1/015002
DOI: 10.1088/0965-0393/23/1/015002
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