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Carbon impurities in SrTiO3 from first principles

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.

Publication metadata

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


DOI: 10.1088/0965-0393/23/1/015002


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