The potential existence of mixed defect incorporation modes for rare-earth doped cubic BaTiO<sub>3</sub>

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

doi:10.1002/pssb.201552329

Cited by 10 publications

(13 citation statements)

References 30 publications

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“…The ion‐size mismatch effect on the A‐site between the Ba 2+ and Gd 3+ /Eu 3+ causes local strain in the BaTiO 3 lattice structure . Taking the structural similarities between SrTiO 3 and BaTiO 3 into account, this effect could be the source for these crossover points.…”

Section: Resultsmentioning

confidence: 99%

“…The procedure for defect energy calculations, using potential‐based methods, has been discussed exhaustively elsewhere . The general utility lattice program (GULP) was used to perform all lattice statics calculations.…”

Section: Methodsmentioning

confidence: 99%

“…The Mott–Littleton method is employed to calculate the defect energetics, specifically the cluster energy formed by a combination of isolated defects . In this method, the crystal lattice is divided into two regions.…”

Section: Methodsmentioning

confidence: 99%

“…Dopant site occupation in SrTiO 3 depends on various experimental and structural factors including dopant ionic size and the Sr/Ti ratio . A recent potential model for ATiO 3 , where A = Ca, Sr, and Ba, has been proposed and used to model rare‐earth (RE 3+ ) doping . Unlike previous models , this model considers the covalent contribution to the TiO bonding.…”

Section: Introductionmentioning

confidence: 99%

“…In previous studies, we analyzed the defect energetics for several dopant incorporation modes and rare‐earth ions in BaTiO 3 . Two “mixed” incorporation modes, both containing cation and oxygen vacancies, were proposed.…”

Section: Introductionmentioning

confidence: 99%

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Oxygen vacancy generation in rare‐earth‐doped SrTiO₃

Zulueta

Dawson

Muné

et al. 2016

Physica Status Solidi (b)

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Calculations of the energetics of rare‐earth incorporation in SrTiO3 and other perovskite materials using classical potential models are widely featured in the literature. However, the standard incorporation mechanisms are often simplified and many do not account for the generation of oxygen vacancies. In this work, we use two mixed defect schemes that account for the introduction of rare‐earth dopants at both the A‐ and B‐sites of the perovskite structure and oxygen vacancies. An overall assessment of rare‐earth doping in SrTiO3 using the standard dopant incorporation modes with respect to dopant ionic radii is also given. Although the energies for our proposed mixed mechanisms are somewhat higher than the energies for the standard mechanisms, they are more realistic when compared to real samples, as they incorporate a range of different intrinsic defects, unlike the idealized standard schemes. Strong binding energies are reported throughout, in agreement with previous studies. A comparative study of these mixed schemes in BaTiO3 and SrTiO3 reveals that they are more likely to be active in BaTiO3.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Oxygen vacancy generation in rare‐earth‐doped SrTiO₃

Zulueta

Dawson

Muné

et al. 2016

Physica Status Solidi (b)

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RETRACTED ARTICLE: Atom-vacancy hopping in ultra-high vacuum at room temperature in SrTiO3 (001)

Rasheed

2021

Appl. Phys. A

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The diffusion at atomic scale is of considerable interest as one of the critical processes in growth and evaporation as well as a probe of the forces at an atomically flat reconstructed surface. This atomic-scale migration is critical to investigate in strontium titanate (SrTiO3) as it possesses the same status in oxide electronics as does silicon in ordinary electronics based on elemental semiconductors. Here we show that (001) terminated SrTiO3 reconstructed surface is atomically unstable enough to allow atom-vacancy hopping at room temperature. In this work, SrTiO3 (001) single crystal (7 × 2 × 0.5 mm) was sputtered (0.5 keV, 2.5 µA, 10 min) and annealed multiple times in ultra-high vacuum (UHV) and imaged using scanning tunneling microscope (STM). A relatively unstable surface was observed at low-temperature annealing and tip–surface interactions caused dislocation of mass at the surface. Both square and zig-zag nanolines were observed with atomic resolution where an atom-vacancy hopping was observed in a square diline while imaging at room temperature. The hopping was ceased when sample was annealed at higher temperature and a more compact network of nanolines was achieved. Graphic abstract

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