Quantum-Chemical Approach to Zero-Dimensional Antiferroelectrics and Quantum Paraelectrics of the K3H(SO4)2 Family

Dolin, S. P.; Levin, A. A.; Mikhailova, T. Yu; Solin, M. V.

doi:10.1007/978-94-010-0985-0_30

S. P. Dolin³,
A. A. Levin³,
T. Yu Mikhailova³ &
…
M. V. Solin³

Part of the book series: NATO Science Series ((NAII,volume 39))

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Abstract

The application of different quantum-chemical methods to the evaluation of coupling parameters of the Ising model (J_ij) is treated for the TKHS family crystals. Two approaches to the J_ij parameter evaluation are developed. The use of calculated J_ij values for the description of some distinctive features of the TKHS-like materials is discussed. The critical hydrogen concentrations (x_c) resulting in the disappearance of the low-temperature structural phase transition for isotopically mixed H-D crystals are examined.

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Authors and Affiliations

Institute of General and Inorganic Chemistry RAS, Leninskii pr. 31, Moscow, Russia
S. P. Dolin, A. A. Levin, T. Yu Mikhailova & M. V. Solin

Authors

S. P. Dolin
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A. A. Levin
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T. Yu Mikhailova
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M. V. Solin
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Editors and Affiliations

Chemistry Department, Simmons College, Boston, MA, USA
Michael D. Kaplan
Department of Physics, Boston University, Boston, MA, USA
Michael D. Kaplan & George O. Zimmerman &

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Dolin, S.P., Levin, A.A., Mikhailova, T.Y., Solin, M.V. (2001). Quantum-Chemical Approach to Zero-Dimensional Antiferroelectrics and Quantum Paraelectrics of the K₃H(SO₄)₂ Family. In: Kaplan, M.D., Zimmerman, G.O. (eds) Vibronic Interactions: Jahn-Teller Effect in Crystals and Molecules. NATO Science Series, vol 39. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0985-0_30

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DOI: https://doi.org/10.1007/978-94-010-0985-0_30
Publisher Name: Springer, Dordrecht
Print ISBN: 978-1-4020-0045-4
Online ISBN: 978-94-010-0985-0
eBook Packages: Springer Book Archive

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