Carbon at the Ti site in strontium titanate from first principles

Dielectrics 2013

Al-Hadidi, Meaad S.^1 ; Goss, J.P.^1 ; Briddon, P.R.^1 ; Al-Hamadany, Raied A.^1 ; Ahmed, Mariam E.^1

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

关键词: Carbon contamination;    Carbon substituting;    First principles;    High permittivity;    Organic precursor;    Perovskite oxides;    Thin films growth;    Vibrational properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/472/1/012006/pdf
DOI  :  10.1088/1742-6596/472/1/012006

来源: IOP

【 摘 要 】

Perovskite oxides have attracted both experimental and theoretical attention due to their high permittivities, with SrTiO3used in waveguides, high capacity computer memory cells and dielectrics. Different growth methods yield various qualities of material, and thin-films growth using organic precursors makes carbon contamination highly probable. Using density functional theory we have calculated the electronic structure and vibrational properties of carbon substituting for Ti in cubic SrTiO3. We find a relatively modest impact upon the electronic structure, with predicted impact upon observable factors, particularly the vibrational spectra and dielectric constant.