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Crystal structure and cation ordering in novel perovskite type oxides PrBaCoTa(Nb)O(6-δ). / Politov , B.V.; Marshenya, S.N.; Kalinkin, M.O.; Mychinko, M. Yu.; Suntsov, A. Yu.; Petrova , S.A.; Zhukov, V. P.; Chulkov, E.V. ; Kozhevnikov, V. L.

In: Journal of Alloys and Compounds, Vol. 824, 05.2020, p. 153909.

Research output: Contribution to journal › Article › peer-review

Harvard

Politov , BV, Marshenya, SN, Kalinkin, MO, Mychinko, MY, Suntsov, AY, Petrova , SA, Zhukov, VP, Chulkov, EV & Kozhevnikov, VL 2020, 'Crystal structure and cation ordering in novel perovskite type oxides PrBaCoTa(Nb)O(6-δ)', Journal of Alloys and Compounds, vol. 824, pp. 153909.

APA

Politov , B. V., Marshenya, S. N., Kalinkin, M. O., Mychinko, M. Y., Suntsov, A. Y., Petrova , S. A., Zhukov, V. P., Chulkov, E. V., & Kozhevnikov, V. L. (2020). Crystal structure and cation ordering in novel perovskite type oxides PrBaCoTa(Nb)O(6-δ). Journal of Alloys and Compounds, 824, 153909.

Vancouver

Politov BV, Marshenya SN, Kalinkin MO, Mychinko MY, Suntsov AY, Petrova SA et al. Crystal structure and cation ordering in novel perovskite type oxides PrBaCoTa(Nb)O(6-δ). Journal of Alloys and Compounds. 2020 May;824:153909.

Author

Politov , B.V. ; Marshenya, S.N. ; Kalinkin, M.O. ; Mychinko, M. Yu. ; Suntsov, A. Yu. ; Petrova , S.A. ; Zhukov, V. P. ; Chulkov, E.V. ; Kozhevnikov, V. L. / Crystal structure and cation ordering in novel perovskite type oxides PrBaCoTa(Nb)O(6-δ). In: Journal of Alloys and Compounds. 2020 ; Vol. 824. pp. 153909.

BibTeX

@article{05ad739c93014c25b1f4da6c61706b97,
title = "Crystal structure and cation ordering in novel perovskite type oxides PrBaCoTa(Nb)O(6-δ)",
abstract = "Novel complex oxides PrBaCoNbO6–δ (PBCN) and PrBaCoTaO6–δ (PBCT) are obtained via solid state reactions. X-ray and electron diffraction data for PBCN and PBCT demonstrate cubic space symmetry (S.G. Fm–3m) of the double perovskite crystalline lattice characterized by the rock salt type ordered arrangement of Co/Nb and Co/Ta and random distribution of Pr/Ba atoms. The ab initio electronic structure calculations reveal that the disordered elementary cell is distinguished with the minimum energy. The optical measurements show that PBCN and PBCT compounds are semiconducting materials having maximum light absorption in ultraviolet (UV) region which is consistent with the computer simulations of electronic structure. The thermodynamic modeling results suggest that the structural robustness of PBCN and PBCT phases at heating may be related with large absolute values of oxygen partial enthalpies.",
keywords = "Oxide materials, Rare earth alloys and compounds, Crystal structure, Electronic band structure, Point defects, thermodynamic properties",
author = "B.V. Politov and S.N. Marshenya and M.O. Kalinkin and Mychinko, {M. Yu.} and Suntsov, {A. Yu.} and S.A. Petrova and Zhukov, {V. P.} and E.V. Chulkov and Kozhevnikov, {V. L.}",
year = "2020",
month = may,
language = "English",
volume = "824",
pages = "153909",
journal = "Journal of Alloys and Compounds",
issn = "0925-8388",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Crystal structure and cation ordering in novel perovskite type oxides PrBaCoTa(Nb)O(6-δ)

AU - Politov , B.V.

AU - Marshenya, S.N.

AU - Kalinkin, M.O.

AU - Mychinko, M. Yu.

AU - Suntsov, A. Yu.

AU - Petrova , S.A.

AU - Zhukov, V. P.

AU - Chulkov, E.V.

AU - Kozhevnikov, V. L.

PY - 2020/5

Y1 - 2020/5

N2 - Novel complex oxides PrBaCoNbO6–δ (PBCN) and PrBaCoTaO6–δ (PBCT) are obtained via solid state reactions. X-ray and electron diffraction data for PBCN and PBCT demonstrate cubic space symmetry (S.G. Fm–3m) of the double perovskite crystalline lattice characterized by the rock salt type ordered arrangement of Co/Nb and Co/Ta and random distribution of Pr/Ba atoms. The ab initio electronic structure calculations reveal that the disordered elementary cell is distinguished with the minimum energy. The optical measurements show that PBCN and PBCT compounds are semiconducting materials having maximum light absorption in ultraviolet (UV) region which is consistent with the computer simulations of electronic structure. The thermodynamic modeling results suggest that the structural robustness of PBCN and PBCT phases at heating may be related with large absolute values of oxygen partial enthalpies.

AB - Novel complex oxides PrBaCoNbO6–δ (PBCN) and PrBaCoTaO6–δ (PBCT) are obtained via solid state reactions. X-ray and electron diffraction data for PBCN and PBCT demonstrate cubic space symmetry (S.G. Fm–3m) of the double perovskite crystalline lattice characterized by the rock salt type ordered arrangement of Co/Nb and Co/Ta and random distribution of Pr/Ba atoms. The ab initio electronic structure calculations reveal that the disordered elementary cell is distinguished with the minimum energy. The optical measurements show that PBCN and PBCT compounds are semiconducting materials having maximum light absorption in ultraviolet (UV) region which is consistent with the computer simulations of electronic structure. The thermodynamic modeling results suggest that the structural robustness of PBCN and PBCT phases at heating may be related with large absolute values of oxygen partial enthalpies.

KW - Oxide materials

KW - Rare earth alloys and compounds

KW - Crystal structure

KW - Electronic band structure

KW - Point defects

KW - thermodynamic properties

UR - https://www.sciencedirect.com/science/article/abs/pii/S0925838820302723#!

M3 - Article

VL - 824

SP - 153909

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

SN - 0925-8388

ER -

ID: 70636026