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Density functional calculations of carbon substituting for Zr in barium zirconate

Lookup NU author(s): Meaad Al-Hadidi, Professor Jon Goss, Oras Al-Ani, Professor Patrick Briddon, Dr Mark Rayson


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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. .

Publication metadata

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

Year: 2017

Volume: 468

Pages: 728-731

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


DOI: 10.1016/j.jcrysgro.2016.10.063


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