Consequences of Ca multisite occupation for the conducting properties of BaTiO3

Zulueta, Yohandys A.; Dawson, James A.; Leyet, Y.; Anglada-Rivera, J.; Guerrero, F.; Silva, Ronaldo S.; Nguyen, Minh Tho

doi:10.1016/j.jssc.2016.08.013

Cited by 9 publications

(15 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…A new mixed incorporation mechanism was also proposed considering Ca 2+ multisite occupation [24]. The existence of this mixed scheme was supported by direct current (dc) conductivity and activation energy results obtained using molecular dynamics simulations, and also experiments using dielectric modulus measurements [24].…”

Section: Introductionmentioning

confidence: 90%

“…The procedure employed for defect energy calculations using potential-based methods has been described previously [16,17,[19][20][21][22][23][24]30], and thus we provide only a brief outline. The General Utility Lattice Program [31] (GULP) is used to perform all lattice statics calculations.…”

Section: Methodsmentioning

confidence: 99%

“…Ca 2+ multisite occupation was also demonstrated in BT [24][25][26][27][28][29]. An experimental and theoretical study based on atomistic simulations determined the implications of Ca 2+ multisite occupation based on the defect energetics and transport properties of 5 mol% Ca 2+ -doped BT [24]. A new mixed incorporation mechanism was also proposed considering Ca 2+ multisite occupation [24].…”

Section: Introductionmentioning

confidence: 90%

“…These mixed mechanisms induce slightly higher energies with respect to classical self-compensation and they can be active under certain experimental conditions [21][22][23]. Ca 2+ multisite occupation was also demonstrated in BT [24][25][26][27][28][29]. An experimental and theoretical study based on atomistic simulations determined the implications of Ca 2+ multisite occupation based on the defect energetics and transport properties of 5 mol% Ca 2+ -doped BT [24].…”

Section: Introductionmentioning

confidence: 91%

“…An experimental and theoretical study based on atomistic simulations determined the implications of Ca 2+ multisite occupation based on the defect energetics and transport properties of 5 mol% Ca 2+ -doped BT [24]. A new mixed incorporation mechanism was also proposed considering Ca 2+ multisite occupation [24]. The existence of this mixed scheme was supported by direct current (dc) conductivity and activation energy results obtained using molecular dynamics simulations, and also experiments using dielectric modulus measurements [24].…”

Section: Introductionmentioning

confidence: 93%

See 4 more Smart Citations

Multisite occupation of divalent dopants in barium and strontium titanates

Zulueta

Nguyen

2018

Journal of Physics and Chemistry of Solids

Self Cite

View full text Add to dashboard Cite

Based on recent experimental and theoretical proofs of calcium multisite occupation in barium titanate, we investigated a mixed incorporation mechanism for divalent dopants in barium and strontium titanates (BaTiO 3 and SrTiO 3 ). Our present theoretical results demonstrated the multisite occupation of divalent dopants in both perovskite structures. We determined the dependences of the solution, binding energies, and final solution energies with respect to the ionic radii of the dopants. Calculated results obtained based on classical simulations showed that the divalent dopants can occupy both A-and Ti-cation sites in ATiO 3 perovskite structures. Such a multisite occupation has direct implications for other experimental findings regarding BaTiO 3 , such as nonstabilization of the tetragonal phase, shifts in the Curie temperature, intensification of the diffuse phase transition, and shifts in the absorption of ultraviolet light to the visible range in photocatalytic applications related to solar cells for producing energy.

show abstract

Section: Introductionmentioning

confidence: 90%