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Analysis of institutional authors

Kohanoff, JAuthor

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October 28, 2025
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Quantum paraelectricity in the H-bonded ferroelectrics KH2PO4 and KD2PO4 under pressure

Publicated to: JOURNAL OF CHEMICAL PHYSICS. 163 (15): 154701- - 2025-10-21 163(15), DOI: 10.1063/5.0287357

Authors:

Torresi, F; Lasave, J; Tosatti, E; Kohanoff, J; Koval, S
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Affiliations

Abdus Salaam Int Ctr Theoret Phys, Str Costiera 11, I-34014 Trieste, Italy - Author
Consejo Nacl Invest Cient & Tecn, 27de Febrero 210 Bis, RA-2000 Rosario, Argentina - Author
SISSA, Via Bonomea 265, I-34136 Trieste, Italy - Author
Univ Nacl Rosario, Inst Fis Rosario, 27de Febrero 210 Bis, RA-2000 Rosario, Argentina - Author
Univ Politecn Madrid, Inst Fus Nucl Guillermo Velarde, Calle Jose Gutierrez Abascal 2, Madrid 28006, Spain - Author
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Abstract

By means of path integral Monte Carlo simulations based on a coarse-grained model parameterized by first-principles calculations, we reproduce the large isotope effect observed in H-bonded KH2PO4 (KDP) and deuterated DKDP, showing that the dramatic shift in the ferroelectric critical temperature T-c upon deuteration is governed by the effective mass and local geometry of hydrogen bonds. We find clear evidence of a quantum paraelectric phase in KDP-type ferroelectrics at high pressures, characterized by a universal critical proton off-centering parameter (delta(c)), independent of isotopic substitution. Remarkably, this universality explains the experimentally observed collapse of the isotope effect under pressure, reinforcing the essential role of geometrical effects. Our results suggest that the emergence of quantum paraelectricity and the universal linear behavior of T-c with delta across chemically diverse systems share a common microscopic origin associated with local proton delocalization within the hydrogen bond network.
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Keywords

ArticleCoarse-grained modelingControlled studyCritical temperatureCritical temperaturesCrystallographyCrystalsDeuterationDeuterationsDynamicsEtiologyFerroelectric materialsFerroelectricityFirst principle calculationsGeometryH-bondedH-bonded ferroelectricsHydrogenHydrogen bondHydrogen bondsHyperbaric pressureIsotopeIsotope effectKdpMonte carlo methodMonte carlo methodsNeutron-diffractionOriginParameterizedPath integral monte carlo simulationsPhase-transitionPhosphorus compoundsPotassium compoundsPressureProtonQuantum paraelectricityScatteringSimulationsTotal-energy calculations

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal JOURNAL OF CHEMICAL PHYSICS due to its progression and the good impact it has achieved in recent years, according to the agency Scopus (SJR), it has become a reference in its field. In the year of publication of the work, 2025, it was in position , thus managing to position itself as a Q1 (Primer Cuartil), in the category Physics and Astronomy (Miscellaneous).

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Impact and social visibility

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: https://oa.upm.es/94269/

As a result of the publication of the work in the institutional repository, statistical usage data has been obtained that reflects its impact. In terms of dissemination, we can state that, as of

  • Views: 23
  • Downloads: 14
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Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: Argentina; Italy.

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