First-principles study on migration mechanism in SrTiO3

Mizoguchi, Teruyasu; Takahashi, Nobuaki; Lee, Hak Sung

doi:10.1063/1.3560464

Cited by 32 publications

(29 citation statements)

References 25 publications

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“…The most likely combination of Zr 4+ migration involving both site vacancies is shown in path B in Figure 5. Recently, we have shown that the diffusion pathway for Zr 4+ via Ba-vacancies is most likely in BZ [17], and we propose that this diffusion mechanism can also be expected for cubic SZ also supported by previous studies [15,25]. …”

Section: Discussionsupporting

confidence: 61%

“…Abbreviations: ppolycrystalline; sc-single crystal; c-cubic; b-bulk; gb-grain boundaries. (1) Ho in p BaTiO3 gb [11]; (2) Ho in p BaTiO3 b [11]; (3) Ni in p Ba(Ho,Ti)O3 [10]; (4) Ni in sc BaTiO3 [10]; (5) Ni in p BaTiO3 [10]; (6) Si in MgSiO3 [39]; (7) 49 Ti in sc (La,Sr)TiO3 [25]; (8) Zr in sc BaTiO3 [12]; (9) 141 Pr in LaFeO3 gb [40; (10) 141 Pr in LaCoO3 gb [40]; (11) Co in LaCoO3 gb [41]; (12) Cr in LaMnO3 [42];(13) Mn in LaCoO3 [43]; (14) Co in LaCoO3 b [41]; (15) 141 Pr in LaMnO3 [40]; (16) Co in GdCoO3 [44]; (17) Co in EuCoO3 [44]; (18) Co in SmCoO3 [44]; (19) Co in NdCoO3 [44]; (20) Co in PrCoO3 [44]; (21) 50 Cr in (La,Ca)CrO3 gb [45]; (22) Co in LaCoO3 [44]; (23) Mn in LaMnO3 b [42]; (24) Mn in LaMnO3 gb [42]; (25) Fe in LaFeO3 gb [46]; (26) Fe in LaFeO3 b [46]; (27) 141 Pr in LaCoO3 b [40]; (28) 141 Pr in LaFeO...…”

Section: Discussionmentioning

confidence: 99%

“…AZrO 3 materials belong to the family of A II B IV O 3 perovskites among which cation diffusion has only been investigated in ATiO 3 (A = Ba, Sr), and recently in BZ and BaMO 3 (M = Ti, Zr, Ce) [9][10][11][12][13][14][15][16][17][18]. Systematic studies of factors influencing the cation diffusion, such as A-and B-site cation size, unit cell volume, and concentration of point defects in the materials, are still lacking.…”

Section: Introductionmentioning

confidence: 99%

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96Zr Tracer Diffusion in AZrO3 (A = Ca, Sr, Ba)

et al. 2018

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Cation tracer diffusion in polycrystalline AZrO 3 (A = Ca, Sr, Ba) perovskites was studied at 1300-1500 • C in air using the stable isotope 96 Zr. Thin films of 96 ZrO 2 were deposited on polished ceramic pellets by drop casting of an aqueous precursor solution containing the tracer. The pellets were subjected to thermal annealing, and the isotope depth profiles were measured by secondary ion mass spectrometry. Two distinct regions with different slopes in the profiles enabled to assess separately the lattice and grain boundary diffusion coefficients using Fick's second law and Whipple-Le Clair's equation. The cation diffusion along grain boundaries was 4-5 orders of magnitude faster than the corresponding lattice diffusion. The magnitude of the diffusivity of Zr 4+ was observed to increase with decreasing size of the A-cation in AZrO 3 , while the activation energy for the diffusion was comparable 435 ± 67, 505 ± 56, and 445 ± 45 and kJ·mol −1 for BaZrO 3 , SrZrO 3 , and CaZrO 3 , respectively. Several diffusion mechanisms for Zr 4+ were considered, including paths via Zr-and A-site vacancies. The Zr 4+ diffusion coefficients reported here were compared to previous data reported on B-site diffusion in perovskites, and Zr 4+ diffusion in fluorite-type compounds.

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Section: Discussionsupporting

confidence: 61%

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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96Zr Tracer Diffusion in AZrO3 (A = Ca, Sr, Ba)

et al. 2018

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“…Even different density functional theory (DFT) calculations exhibit significant deviations between the calculated values of the oxygen vacancy diffusion barrier. The DFT estimations of the energy barrier range from 0.35-0.9 eV 19,20,21,22,23,24,25,26 . The deviations in DFT results are considerable and the underlying cause for such deviations is unclear, as different simulation setups and parameters have been employed in the previous calculations.…”

Section: Introductionmentioning

confidence: 99%

Oxygen vacancy diffusion in bulk SrTiO3 from density functional theory calculations

Zhang

Liu

Zhuang

et al. 2016

Computational Materials Science

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Point defects and their diffusion contribute significantly to the properties of perovskite materials. However, even for the prototypical case of oxygen vacancies in SrTiO 3 (STO), the predictions of oxygen vacancy activity vary widely. Here we present a comprehensive and systematic study of the diffusion barriers for this material. We use density functional theory (DFT) and assess the role of different supercell sizes, density functionals, and charge states. Our results show that vacancy-induced octahedral rotations, which are limited by the boundary conditions of the supercell, can significantly affect the computed oxygen vacancy diffusion energy barrier. In addition, we find that the diffusion energy barrier of a charged oxygen vacancy is lower than that of a neutral one. This difference is magnified in small supercells. We find that with increasing supercell size, the effects on the migration energy barrier of the oxygen vacancy charge state, the type of DFT exchange and correlation functional is diminishing, and all migration energy barriers of DFT prediction asymptote to a range of 0.39-0.49 eV, which is smaller than the reported experimental values. This work provides important insight and guidance that should be considered for investigations of point defect diffusion in perovskite materials and in oxide superlattices.

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“…4),6), 56) In addition, it was also revealed that the migration of Sr-vacancy is much more difficult than that of oxygen-vacancy. 58) By considering those defect formation and diffusion behaviors in SrTiO 3 , Sr deficient GB was fabricated by a suitable heat treatment. By investigating such GB, it was revealed that the Sr vacancy at the GB plays important role to bring about the non-linear IV characteristics.…”

Section: Anti-bondingmentioning

confidence: 99%

Study on atomic and electronic structures of ceramic materials using spectroscopy, microscopy, and first principles calculation

Mizoguchi

2011

J. Ceram. Soc. Japan

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In this review, following two topics are introduced: 1) experimental and theoretical electron energy loss (EEL) near edge structures (ELNES) and X-ray absorption near edge structures (XANES), and 2) atomic and electronic structure analysis of ceramic interface by combing spectroscopy, microscopy, and first principles calculation. In the ELNES/XANES calculation, it is concluded that inclusion of core-hole effect in the calculation is essential. By combining high energy resolution observation and theoretical calculation, detailed analysis of the electronic structure is achieved. In addition, overlap population (OP) diagram is used to interpret the spectrum. In the case of AlN, sharp and intense first peak of N-K edge is found to reflect narrow dispersion of the conduction band bottom. By applying ELNES and the OP diagram to Cu/Al 2 O 3 heterointerface, it is revealed that intensity of prepeak in O-K edge is inverse proportional to interface strength. The relationships between atomic structure and defect energetics at SrTiO 3 grain boundary are also investigated, and reveal that the formation behavior of Ti vacancy is sensitive to the structural distortion. In addition, by using state-of-the-art spectroscopy, microscopy, and first principles calculations, atomic scale visualization of fluorine dopant in LaFeOAs and first principles calculation of HfO 2 phase transformation are demonstrated.©2011 The Ceramic Society of Japan. All rights reserved.Key-words : Structure-property relationships, EELS/XAFS, TEM/STEM, First principles calculation [Received February 14, 2011; Accepted March 8, 2011] General introductionCeramic materials have been widely used in mechanical and functional applications, and now be indispensable materials to sustain modern technologies. However, much higher performance and higher reliability are required to the ceramic materials to achieve further technology developments. In case of electroceramics, such as multi-layer ceramic capacitor and varistor, the size of their grains in electric devices becomes smaller and smaller, ca. 1¯m or less, and thus further property improvements of each grain and grain boundary are desired. To achieve this, clarification of atomic and electronic structures and finding the way to improve their properties are indispensable.Nowadays, atomic and electronic structure analysis with high resolutions and high accuracies is possible by the grace of recent instrumental and computational developments. In this review, atomic and electronic structure analysis of ceramic materials by combining electron energy loss spectroscopy (EELS), transmission electron microscopy (TEM), and first principles calculation are demonstrated. Experimental and theoretical EELS are discussed in Sec. 2, 1),2) and their applications to ceramic interfaces, Cu/Al 2 O 3 hetero interface 3) and SrTiO 3 grain boundary, 4)6) are presented in Sec. 3. At the end, state-of-the-art microscopy, spectroscopy, and first principles calculation are introduced. Theoretical calculation of ELNES and XANESNear ed...

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First-principles study on migration mechanism in SrTiO3

Cited by 32 publications

References 25 publications

96Zr Tracer Diffusion in AZrO3 (A = Ca, Sr, Ba)

96Zr Tracer Diffusion in AZrO3 (A = Ca, Sr, Ba)

Oxygen vacancy diffusion in bulk SrTiO3 from density functional theory calculations

Study on atomic and electronic structures of ceramic materials using spectroscopy, microscopy, and first principles calculation

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