First-principles study of structural, elastic, electronic, and thermal properties of SrTiO3 perovskite cubic

Boudali, A.; Khodja, M. Driss; Amrani, B.; Bourbie, D.; Amara, Kadda; Abada, A.

doi:10.1016/j.physleta.2008.12.017

Cited by 37 publications

(9 citation statements)

References 30 publications

(32 reference statements)

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“…This sample was used for electrical characterization. The elastic modulus of SrTiO 3 varies with temperature only to a small extent with temperature relevant to hot compression; previous studies (both experimental as well as computational) showed ≈7% variation in the elastic modulus with 200 °C variation in temperature. Therefore, the two samples used, respectively, for TEM and SIMS, and for electrical measurements are expected to have comparable dislocation densities, even though a different distribution cannot be excluded.…”

Section: Methodsmentioning

confidence: 77%

Tunable Oxygen Diffusion and Electronic Conduction in SrTiO₃ by Dislocation‐Induced Space Charge Fields

Adepalli

Yang

Maier

et al. 2017

Adv Funct Materials

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Plastic strain engineering was applied to induce controllable changes in electronic and oxygen ion conductivity in oxides by orders of magnitude, without changing their nominal composition. By using SrTiO 3 as a model system of technological importance, and by combining electrical and chemical tracer diffusion experiments with computational modeling, it is revealed that dislocations alter the equilibrium concentration and distribution of electronic and ionic defects. The easier reducibility of the dislocation cores increases the n-type conductivity by 50 times at oxygen pressures below 10 −5 atm at 650 °C. At higher oxygen pressures the p-type conductivity decreases by 50 times and the oxygen diffusion coefficient reduces by three orders of magnitude. The strongly altered electrical and oxygen diffusion properties in SrTiO 3 arise because of the existence of overlapping electrostatic fields around the positively charged dislocation cores. The findings and the approach are broadly important and have the potential for significantly impacting the functionalities of electrochemical and/or electronic applications such as thin film oxide electronics, memristive systems, sensors, micro-solid oxide fuel cells, and catalysts, whose functionalities rely on the concentration and distribution of charged point defects.

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Section: Methodsmentioning

confidence: 77%

Tunable Oxygen Diffusion and Electronic Conduction in SrTiO₃ by Dislocation‐Induced Space Charge Fields

Adepalli

Yang

Maier

et al. 2017

Adv Funct Materials

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“…2. Table 1 shows the optimized distances Ti-O and Sr-O for optimized s, s* and t* electronic [18], as well as to reported values in a recent theoretical work of 3.94 Å obtained by means of FP-LAPW method [45].…”

Section: Resultsmentioning

confidence: 99%

A theoretical study on the photoluminescence of SrTiO3

Gracia

Longo

Varela

et al. 2010

Chemical Physics Letters

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“…This basic crystal structure determines a number of properties of the material, particularly elastic, electronic, and thermal properties ( [64] as an example of a particular method, there are innumerable papers titled "Elastic, electronic, and thermal properties of X," c.f. [65]- [68] among literally hundreds of others). Alloys can be singlephase; in which case they predominately contain a single type of crystal structure with a roughly consistent chemistry.…”

Section: Current State Of the Art: Physics-based Modelling And Simulation 31 A Hierarchical Description Of Metallic Materialsmentioning

confidence: 99%

Survey of Modeling and Simulation Techniques for Advanced Manufacturing Technologies Volume II – Predicting Material Performance from Material Microstructure

Nicolas¹,

Paulson²,

Messner³

2020

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This report describes the current state of modeling and simulation techniques for predicting the properties of materials fabricated with advanced manufacturing techniques, given the initial microstructure of the material. The report includes a literature survey and a gap analysis outlining and prioritizing key issues in applying these modeling and simulation techniques to nuclear reactor structural materials. The discussion covers both physics-based and data-driven modeling techniques and includes a broad range of manufacturing techniques and materials that may have future nuclear applications. This report is the second in a two-part series, with the first report covering modeling and simulation methods for predicting the initial, as-manufactured structure of advanced manufacturing materials, given a description of the process. Both reports focus on a set of manufacturing technologies likely to be applied to reactor structural components. Taken together, the two reports provide a complete summary of the current state of processing-structure-properties models for advanced manufacturing as well as a survey of applications to reactor structural materials.v

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First-principles study of structural, elastic, electronic, and thermal properties of SrTiO3 perovskite cubic

Cited by 37 publications

References 30 publications

Tunable Oxygen Diffusion and Electronic Conduction in SrTiO₃ by Dislocation‐Induced Space Charge Fields

Tunable Oxygen Diffusion and Electronic Conduction in SrTiO₃ by Dislocation‐Induced Space Charge Fields

A theoretical study on the photoluminescence of SrTiO3

Survey of Modeling and Simulation Techniques for Advanced Manufacturing Technologies Volume II – Predicting Material Performance from Material Microstructure

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First-principles study of structural, elastic, electronic, and thermal properties of SrTiO3 perovskite cubic

Cited by 37 publications

References 30 publications

Tunable Oxygen Diffusion and Electronic Conduction in SrTiO3 by Dislocation‐Induced Space Charge Fields

Tunable Oxygen Diffusion and Electronic Conduction in SrTiO3 by Dislocation‐Induced Space Charge Fields

A theoretical study on the photoluminescence of SrTiO3

Survey of Modeling and Simulation Techniques for Advanced Manufacturing Technologies Volume II – Predicting Material Performance from Material Microstructure

Contact Info

Product

Resources

About

Tunable Oxygen Diffusion and Electronic Conduction in SrTiO₃ by Dislocation‐Induced Space Charge Fields

Tunable Oxygen Diffusion and Electronic Conduction in SrTiO₃ by Dislocation‐Induced Space Charge Fields