Epitaxial Strain-Induced Chemical Ordering in La0.5Sr0.5CoO3−δ Films on SrTiO3

Donner, W.; Chen, Chonglin; Liu, Ming; Jacobson, Allan J.; Lee, Yueh Lin; Gadre, Milind; Morgan, Dane

doi:10.1021/cm102657v

Cited by 84 publications

(72 citation statements)

References 29 publications

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“…Choi et al postulated such response to a decrease in the band gap in STO, which they found to occur under both compressive and tensile strains. This observation in STO is not unique, as Donner et al 113 also found the same behavior in La 0.5 Sr 0.5 CoO 3Àd as shown in Fig. 7(d).…”

Section: A Strain-effected Oxygen Vacancy Formation Energy In Bulksupporting

confidence: 75%

Microstructure design for fast oxygen conduction

Aidhy

Weber

2015

J. Mater. Res.

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In the past decade, the research in designing fast oxygen conducting materials for electrochemical applications has largely shifted to microstructural features, in contrast to material-bulk. In particular, understanding oxygen energetics in heterointerface materials is currently at the forefront, where interfacial tensile strain is being considered as the key parameter in lowering oxygen migration barriers. Nanocrystalline materials with high densities of grain boundaries have also gathered interest that could possibly allow leverage over excess volume at grain boundaries, providing fast oxygen diffusion channels similar to those previously observed in metals. In addition, near-interface phase transformations and misfit dislocations are other microstructural phenomenon/features that are being explored to provide faster diffusion. In this review, the current understanding on oxygen energetics, i.e., thermodynamics and kinetics, originating from these microstructural features is discussed. Experimental observations, theoretical predictions and novel atomistic mechanisms relevant to oxygen transport are highlighted. In addition, the interaction of dopants with oxygen vacancies in the presence of these new microstructural features, and their future role in the design of future fast-ion conductors, is outlined.

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Section: A Strain-effected Oxygen Vacancy Formation Energy In Bulksupporting

confidence: 75%

Microstructure design for fast oxygen conduction

Aidhy

Weber

2015

J. Mater. Res.

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“…The formation of oxygen vacancies is therefore likely to be enhanced by tensile strain in any oxide with transition metal cations with multiple oxidation states such as Mn, Fe, Co, Ni or even Cu. The coupling between strain and oxygen vacancy formation energy is moreover expected to be most pronounced in materials containing transition metal cations with localized d-electrons [45][46][47] .…”

Section: Discussionmentioning

confidence: 99%

Strain-controlled oxygen vacancy formation and ordering in CaMnO3

et al. 2013

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We use first-principles calculations to investigate the stability of bi-axially strained Pnma perovskite CaMnO3 towards the formation of oxygen vacancies. Our motivation is provided by promising indications that novel material properties can be engineered by application of strain through coherent heteroepitaxy in thin films. While it is usually assumed that such epitaxial strain is accommodated primarily by changes in intrinsic lattice constants, point defect formation is also a likely strain relaxation mechanism. This is particularly true at the large strain magnitudes (>4%) which first-principles calculations often suggest are required to induce new functionalities. We find a strong dependence of oxygen vacancy defect formation energy on strain, with tensile strain lowering the formation energy consistent with the increasing molar volume with increasing oxygen deficiency. In addition, we find that strain differentiates the formation energy for different lattice sites, suggesting its use as a route to engineering vacancy ordering in epitaxial thin films.

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“…15,16 Therefore, for the oxygen elemental state in the gas phase, we use an energy in Eq. (9) that has been corrected for such errors by comparing the calculated and experimental formation enthalpies of simple non-transition metal oxides 7 and which has been extensively tested (see for example Refs [17] - [18] and references therein). We assign the enthalpy of oxygen gas at standard state as:…”

Section: B Oxygen Gasmentioning

confidence: 99%

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states

et al. 2012

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We present an efficient scheme for combining ab initio calculated solid states with experimental aqueous states through a framework of consistent reference energies. Our work enables accurate prediction of phase stability and dissolution in equilibrium with water, which has many important application areas. We formally outline the thermodynamic principles of the scheme and show examples of successful applications of the proposed framework on 1) the evaluation of the water-splitting photocatalyst material Ta3N5 for aqueous stability 2) the stability of small nano-particle Pt in acid water 3) the prediction of particle morphology and facet stabilization of olivine LiFePO4 as a function of aqueous conditions.

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Epitaxial Strain-Induced Chemical Ordering in La_0.5Sr_0.5CoO_3−δ Films on SrTiO₃

Cited by 84 publications

References 29 publications

Microstructure design for fast oxygen conduction

Microstructure design for fast oxygen conduction

Strain-controlled oxygen vacancy formation and ordering in CaMnO3

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states

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