Density functional simulation of carbon at the titanium site in perovskite barium titanate

12th Europhysical Conference on Defects in Insulating Materials

材料科学;物理学

Al-Hadidi, Meaad S.^1,2 ; Goss, J.P.^1 ; Briddon, P.R.^1 ; Al-Hamadany, Raied A^1,3 ; Ahmed, Mariam E^4 ; Rayson, M.J.^5

Electrical and Electronic Engineering, Newcastle University, Newcastle upon Tyne, United Kingdom^1

Renewable Energy Department, Science College, Mosul University, Mosul, Iraq^2

Physics Department, Science College, Thi-Qar University, Nasiriyah, Iraq^3

Physics Department, Tripoli University, Tripoli, Libya^4

Department of Chemistry, University of Surrey, Guildford, Surrey

GU2 7XH, United Kingdom^5

关键词: Carbon substituting;    Defect centres;    Density functionals;    Experimental identification;    Ferroelectric property;    Local vibrational mode;    Organic precursor;    Structural and electronic properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/80/1/012002/pdf
DOI  :  10.1088/1757-899X/80/1/012002

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The perovskite family includes many titanates which have been used in various applications. BaTiO3is interesting due to its room-temperature ferroelectric properties and relative low toxicity. Organic precursors present during growth make carbon a potentially key impurity, which would subsequently impact upon the BaTiO3properties. This paper presents a density function study of the structural and electronic properties of carbon substituting for Ti in rhombohedral BaTiO3. The local vibrational modes of the defect centre has been calculated and suggested as a possible route to experimental identification.