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The potential existence of mixed defect incorporation modes for rare‐earth doped cubic BaTiO 3
Author(s) -
Zulueta Yohandys A.,
Dawson J. A.,
Leyet Y.,
Guerrero F.,
AngladaRivera J.,
Nguyen Minh Tho
Publication year - 2016
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201552329
Subject(s) - dopant , barium titanate , ionic radius , doping , materials science , ionic bonding , rare earth , ion , titanate , crystallography , mineralogy , chemistry , ceramic , metallurgy , organic chemistry , optoelectronics
The existence of two novel rare‐earth incorporation mechanisms in cubic barium titanate is demonstrated using classical simulations. The dependence of solution, binding and modified solution energies with respect to the ionic radii of dopants is determined. Strong defect binding energies are obtained, similar to Er‐doping, which has been reported previously. Dopants with small ionic size can potentially be incorporated via either the Ba‐vac or Ti‐vac mode, whereas large dopants prefer the Ti‐vac mixed mode. Although the mixed modes reveal somewhat higher energies with respect to the traditional self‐compensation mechanism, they are likely to be active under certain experimental conditions. The abstract figure shows two mixed incorporation mechanisms in doped BaTiO 3 labelled as (a) Ti‐vac and (b) Ba‐vac. Green, grey, blue, and red spheres correspond to Ba 2+ , Ti 4+ , rare‐earth (RE 3+ ), and O 2‐ ions, respectively.