Critical concentrations in Ba-doped incipient ferroelectric SrTiO3

Guzhva, M. E.; Lemanov, V. V.; Markovin, P. A.; Kleemann, W.

doi:10.1134/1.1129941

Cited by 27 publications

(15 citation statements)

References 21 publications

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“…That is, at least, a long-range order of FE of the 105 K phase appears marginally suppressed by quantum fluctuations. This conclusion is consistent with the experimental paraelectricity and incipient FE [3,[28][29][30][31].…”

Section: Examinations Of Effect Of Fluctuationssupporting

confidence: 92%

“…The unit cell is tetragonal with D 18 4h symmetry consisting of 20 atoms. In the experiments of the D 18 4h paraelectric (PE), ferroelectricity (FE) emerges by a small stress [28][29][30], a tiny amount of impurity [3,31], or an electric field [32,33]. In addition, a nanoscopic inhomogeneity called a FE microregion (FMR) is attributed to unintended impurities [34][35][36][37][38], where we can regard FMR as the polar nanoregion (PNR) found in relaxors.…”

Section: Introductionmentioning

confidence: 99%

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Ferroelectricity of stress-free and strained pure SrTiO3 revealed by ab initio calculations with hybrid and density functionals

Watanabe

2019

Phys. Rev. B

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The properties of stress-free and biaxially strained stoichiometric SrTiO 3 in the absence and presence of antiferrodistortive (AFD) distortion were calculated ab initio. To obtain reliable results, multiple exchange correlation (XC) functionals, including the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional, were used. HSE was the primary XC functional, while another functional provided a good lower bound of ferroelectricity (FE). The reliability of the calculations was further reinforced by the calculations of the strain and AFD dependence. In contrast with previous works, we show that the ferroelectric phase (C 1 4v , C 10 4v) is more stable in the absence of quantum and thermal fluctuations than the paraelectric phase (O 1 h , D 18 4h), even for the stress-free case, and clarify the properties of these FE phases. The energy gain of stress-free FE, in comparison with the thermal and quantum fluctuation energy, indicates that a paraelectric phase emerges at room temperature by thermal fluctuations, but is near 0 K marginally close to the FE phase, which aligns with the experimental incipient FE. This implies that the paraelectricity of stress-free SrTiO 3 in experiments contains incoherent atomic-scale FE regions. These results are consistent with the FE microregions (FMR), signatures of polar disorders, and the emergence of FE in SrTiO 3 due to impurities and defects. The value of spontaneous polarization P S could reach 10 μC/cm 2 in the absence of fluctuations, even for the stress-free case. In view of the earlier theory of the carrier layer at polar discontinuities, the present results may explain the conduction at the interfaces of the LaAlO 3 /SrTiO 3. In addition, an "enhancement of FE due to symmetry constriction" is proposed as an additional mechanism to the strain-enhanced FE in the epitaxial effect. For large compressive strain, e.g., 2%, the Perdew-Burke-Ernzerhof density functional for solids (PBEsol) yielded properties with P S > 20 μC/cm 2 , agreeing with HSE, and therefore is usable as a practical substitute of HSE for SrTiO 3 .

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Section: Examinations Of Effect Of Fluctuationssupporting

confidence: 92%

Section: Introductionmentioning

confidence: 99%

Ferroelectricity of stress-free and strained pure SrTiO3 revealed by ab initio calculations with hybrid and density functionals

Watanabe

2019

Phys. Rev. B

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“…Since such a softening is a typical signature for a ferroelectric phase transition, ETO was considered as a possible candidate for the realization of multiferroicity. The fact that the softening remained incomplete evidenced the analogy to STO which becomes a ferroelectric upon oxygen isotope exchange [74], Ca and Ba doping [75,76]. Until now, however, it appears unlikely that the bulk material will transform to a polar state since -quite opposite to STO -its extrapolated transition temperature lies at À 175 K, whereas the one of STO is at þ35 K. Also, lattice dynamical calculations for isotope exchanged ETO have been carried through from which it must be concluded that similar features as in isotope exchanged STO are absent in the analogous ETO.…”

Section: Discussionmentioning

confidence: 98%

Revisiting the fascinating properties of EuTiO 3 and its mixed crystals with SrTiO 3 : Possible candidates for novel functionalities

Bussmann‐Holder

Köhler

2015

Journal of Physics and Chemistry of Solids

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“…The presence of substitutional impurities like Ca 2+ , Ba 2+ and Pb 2+ at the Sr 2+ site or O 18 isotope at the O 2À site is known to induce a transition into a polar phase at non-zero temperatures [10][11][12][13][14]. The nature of these transitions depends largely on the concentration and type of impurity.…”

Section: Introductionmentioning

confidence: 98%

A combined X-ray diffraction and Raman scattering study of the phase transitions in Sr1−xCaxTiO3 (x=0.04, 0.06, and 0.12)

Mishra

Ranjan

Pandey

et al. 2005

Journal of Solid State Chemistry

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Critical concentrations in Ba-doped incipient ferroelectric SrTiO3

Cited by 27 publications

References 21 publications

Ferroelectricity of stress-free and strained pure SrTiO3 revealed by ab initio calculations with hybrid and density functionals

Ferroelectricity of stress-free and strained pure SrTiO3 revealed by ab initio calculations with hybrid and density functionals

Revisiting the fascinating properties of EuTiO 3 and its mixed crystals with SrTiO 3 : Possible candidates for novel functionalities

A combined X-ray diffraction and Raman scattering study of the phase transitions in Sr1−xCaxTiO3 (x=0.04, 0.06, and 0.12)

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