Point Defect Energies for Strontium Titanate: A Pair-Potentials Study

Crawford, Janet L.; Jacobs, P. W. M.

doi:10.1006/jssc.1999.8191

Cited by 69 publications

(50 citation statements)

References 20 publications

(22 reference statements)

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“…In n-type STO, strontium vacancy defects are the dominant ionic defect species, increasingly incorporated upon oxidation, as extensively discussed in the literature [53,54,[56][57][58][59][60][61]. Sr vacancies are typically induced via the partial Schottky equilibrium, which is equivalent to the formation of SrO in an oxidizing atmosphere leaving behind a vacant strontium lattice site [53,62].…”

Section: ••mentioning

confidence: 99%

Defect Control of Conventional and Anomalous Electron Transport at Complex Oxide Interfaces

et al. 2016

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Using low-temperature electrical measurements, the interrelation between electron transport, magnetic properties, and ionic defect structure in complex oxide interface systems is investigated, focusing on NdGaO 3 =SrTiO 3 (100) interfaces. Field-dependent Hall characteristics (2-300 K) are obtained for samples grown at various growth pressures. In addition to multiple electron transport, interfacial magnetism is tracked exploiting the anomalous Hall effect (AHE). These two properties both contribute to a nonlinearity in the field dependence of the Hall resistance, with multiple carrier conduction evident below 30 K and AHE at temperatures ≲10 K. Considering these two sources of nonlinearity, we suggest a phenomenological model capturing the complex field dependence of the Hall characteristics in the low-temperature regime. Our model allows the extraction of the conventional transport parameters and a qualitative analysis of the magnetization. The electron mobility is found to decrease systematically with increasing growth pressure. This suggests dominant electron scattering by acceptor-type strontium vacancies incorporated during growth. The AHE scales with growth pressure. The most pronounced AHE is found at increased growth pressure and, thus, in the most defective, low-mobility samples, indicating a correlation between transport, magnetism, and cation defect concentration.

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Section: ••mentioning

confidence: 99%

Defect Control of Conventional and Anomalous Electron Transport at Complex Oxide Interfaces

et al. 2016

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“…Much of the experimental data and modelling work has been on the room temperature cubic phase, and so for the best comparison of results, the cubic Crawford & Jacobs (1999). b Akhtar et al (1995).…”

Section: Band Gap Engineering: the Case Of Sn 2 Tiomentioning

confidence: 99%

“…One should consider that these potentials were developed to model the orthorhombic unit cell and can be expected to predict instability of the cubic case on the potential energy hypersurface. In this comparison, we follow the previous work (Akhtar et al 1995;Crawford & Jacobs 1999) where imposing the experimentally observed lattice parameters allows one to model high-temperature phases using potential energy-minimization techniques. By relaxing the lattice parameters, we could study the symmetry breaking which would result in the stabilization of the alternative low-temperature phases.…”

Section: Band Gap Engineering: the Case Of Sn 2 Tiomentioning

confidence: 99%

Advances in computational studies of energy materials

Catlow

Guo

Miskufova

et al. 2010

Phil. Trans. R. Soc. A.

127

145

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We review recent developments and applications of computational modelling techniques in the field of materials for energy technologies including hydrogen production and storage, energy storage and conversion, and light absorption and emission. In addition, we present new work on an Sn 2 TiO 4 photocatalyst containing an Sn(II) lone pair, new interatomic potential models for SrTiO 3 and GaN, an exploration of defects in the kesterite/stannite-structured solar cell absorber Cu 2 ZnSnS 4 , and report details of the incorporation of hydrogen into Ag 2 O and Cu 2 O. Special attention is paid to the modelling of nanostructured systems, including ceria (CeO 2 , mixed Ce x O y and Ce 2 O 3 ) and group 13 sesquioxides. We consider applications based on both interatomic potential and electronic structure methodologies; and we illustrate the increasingly quantitative and predictive nature of modelling in this field.

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“…1c show preferred paths for strontium and oxygen vacancies migration in SrTiO 3 structure. It should be noted that the energy of titanium defect (V "" Ti ) formation is significantly higher than the energy of strontium defect formation [9]. Thus, it seems that Ti vacancies (V "" Ti ), whose presence is much less probable in the structure, may not be taken into account in defect chemistry of SrTiO 3 and are not presented in the picture.…”

Section: Introductionmentioning

confidence: 99%

Microstructural and electrical properties of Y0.07Sr0.93-x TiO3-δ perovskite ceramics

et al. 2012

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Abstract:In order to find a relationship between electrical and microstructural properties, yttrium-doped strontium titanate (7 mol%) with various values of strontium nonstoichiometry was investigated and shown in this work. It has been observed that yttrium doping can affect the electrical properties of SrTiO 3 to a great extent. Moreover, the microstructural and electrical properties can be influenced by strontium nonstoichiometry. The defect chemistry explaining obtained results was also suggested and discussed. PACS

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Point Defect Energies for Strontium Titanate: A Pair-Potentials Study

Cited by 69 publications

References 20 publications

Defect Control of Conventional and Anomalous Electron Transport at Complex Oxide Interfaces

Defect Control of Conventional and Anomalous Electron Transport at Complex Oxide Interfaces

Advances in computational studies of energy materials

Microstructural and electrical properties of Y0.07Sr0.93-x TiO3-δ perovskite ceramics

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