Multifunctional synchrotron spectrometer of the National Research Center “Kurchatov Institute”: I. EXAFS in dispersive mode

Аксенов, В. Л.; Tyutyunnikov, S. I.; Shalyapin, V. N.; Belyaev, A.; Artemiev, A. N.; Artemiev, Nikolay A.; Kirillov, B. F.; Kovalchiuk, M. V.; Demkiv, A. A.; Knyazev, G. A.

doi:10.1134/s1547477117010022

Cited by 2 publications

(3 citation statements)

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“…The x-ray absorption spectra were analyzed using the EDA software package [17] following conventional procedures [18,19]. The W L 1,3 -edges x-ray absorption near-edge structures (XANES) and extended x-ray absorption fine structures (EXAFS) from α-SnWO 4 and β-SnWO 4 were extracted and are shown in figures 2 and 3.…”

Section: Experimental and Calculation Detailsmentioning

confidence: 99%

“…is the backscattering amplitude function also including the S 0 2 factor [18,19], and k R ( , , ) Φ π is the phase shift function. The backscattering amplitude, F k R ( , , ) π , and phase shift functions, k R ( , , ) Φ π , were calculated for the W-O atom pair by the ab initio realspace multiple-scattering code FEFF8 [22] using the complex exchange-correlation Hedin-Lundqvist potential [23].…”

Section: Experimental and Calculation Detailsmentioning

confidence: 99%

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High-pressure x-ray absorption spectroscopy study of tin tungstates

Kuzmin¹,

Anspoks²,

Kalinko³

et al. 2015

Phys. Scr.

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Room-temperature pressure-dependent (0-25 GPa) x-ray absorption spectroscopy at the W L 1,3-edges of α-SnWO 4 and β-SnWO 4 was performed using a dispersive setup and a high-pressure nanodiamond anvil cell. The detailed analysis of experimental x-ray absorption near-edge structure and extended x-ray absorption fine structure data suggests that upon increasing pressure, a displacement of tungsten atoms by about 0.2 Å toward the center of the WO 6 octahedra occurs in α-SnWO 4 , whereas the coordination of tungsten atoms changes from tetrahedral to distorted octahedral in β-SnWO 4 .

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Section: Experimental and Calculation Detailsmentioning

confidence: 99%

Section: Experimental and Calculation Detailsmentioning

confidence: 99%

High-pressure x-ray absorption spectroscopy study of tin tungstates

Kuzmin¹,

Anspoks²,

Kalinko³

et al. 2015

Phys. Scr.

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show abstract

“…The quantitative approximate radial distribution of neighboring atoms around the interesting atom was presented by the distinctive peaks in the Fourier transform of the EXAFS spectrum. [15] From the information of microscopic local structure configuration, the DFT is used to calculate total energies and atomic interactions along the chemical reaction to find the effect of local structure configuration changing to the formation energy, which is the cause of perovskite stability.…”

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confidence: 99%

Local Structure Analysis of Lead Zinc Niobate-Barium Titanate Ceramic by X-Ray Absorption Spectroscopy and Density Functional Calculation

Kanchiang¹,

Pakawanit²,

Yimnirun³

2017

Chinese Phys. Lett.

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The local structure of an alternative Pb(Zn1/3Nb2/3)O3-based perovskite ceramic is investigated. The 0.07BaTiO3-0.93Pb(Zn1/3Nb2/3)O3 ceramic is synthesized using a combination of Zn3Nb2O8 B-site precursor and BaTiO3 perovskite phase stabilizer. Then, x-ray absorption spectroscopy and density functional theory are employed to calculate the local structure configuration and formation energy of the prepared samples. Ba2+ is found to replace Pb2+ in A-site with Zn2+ occupying B-site in Pb(Zn1/3Nb2/3)O3, while in the neighboring structure, Ti4+ replaces Nb5+ in B-site with Pb2+ occupying A-site. With the substitution of BaTiO3 in Pb(Zn1/3Nb2/3)O3, the bond length between Zn2+ and Pb2+ is longer than that of the typical perovskite phase of Pb(Zn1/3Nb2/3)O3. This indicates the key role of BaTiO3 in decreasing the steric hindrance of Pb2+ lone pair, and the mutual interactions between Pb2+ lone pair and Zn2+ and the formation energy is seen to decrease. This finding of the formation energy and local structure configuration relationship can further extend a fundamental understanding of the role of BaTiO3 in stabilizing the perovskite phase in PbZn13Nb23O3-based materials, which in turn will lead to an improved preparation technique for desired electrical properties.

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Multifunctional synchrotron spectrometer of the National Research Center “Kurchatov Institute”: I. EXAFS in dispersive mode

Cited by 2 publications

References 7 publications

High-pressure x-ray absorption spectroscopy study of tin tungstates

High-pressure x-ray absorption spectroscopy study of tin tungstates

Local Structure Analysis of Lead Zinc Niobate-Barium Titanate Ceramic by X-Ray Absorption Spectroscopy and Density Functional Calculation

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