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© 2016 Elsevier B.V. Oxide perovskites such as . BaZrO3 possess many significant properties which render them useful in many technological and scientific applications such as sensors, optoelectronics, laser frequency doubling and high capacity memory cells. Several methods are used to grow . BaZrO3 crystal, and organic species that may be present during growth lead to carbon contamination. We have investigated, using density-functional theory, the role of carbon impurities on the structural, electrical and electronic properties of carbon substituting of Zr in cubic barium zirconate. The local vibrational modes of the defect centre has been calculated and we suggest it is a feasible route to experimental identification. .
Author(s): Al-Hadidi M, Goss JP, Al-Ani OA, Briddon PR, Rayson MJ
Publication type: Article
Publication status: Published
Journal: Journal of Crystal Growth
Print publication date: 15/06/2017
Online publication date: 27/10/2016
Acceptance date: 02/04/2016
ISSN (print): 0022-0248
ISSN (electronic): 1873-5002
Publisher: Elsevier BV
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