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First-principles investigation of carbon substitution for lead in ferroelectric lead titanate

Lookup NU author(s): Meaad Al-Hadidi, Professor Jon Goss, Professor Patrick Briddon, Raied Al-Hamadany, Mariam Ahmed, Dr Mark Rayson


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Lead titanate, a room-temperature ferroelectric, dielectric material, is of great interest for technological applications. Defects play an important role upon its properties, such as remnant polarization, motion of domain walls, dielectric constant and leakage current, and organic species present during growth make carbon a key impurity. This paper presents a first principles study of the structural and electronic properties of carbon substituting for lead in tetragonal lead titanate. Highly characteristic vibrational modes are predicted to provide a route to experimental identification.

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: Ferroelectrics

Year: 2016

Volume: 498

Issue: 1

Pages: 12-17

Online publication date: 18/05/2016

Acceptance date: 12/11/2015

ISSN (print): 0015-0193

ISSN (electronic): 1563-5112

Publisher: Taylor & Francis


DOI: 10.1080/00150193.2016.1166420

Notes: Special Issue: Proceedings of the Thirteenth European Meeting on Ferroelectricity (EMF-13) Part II


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