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Thermal and Nuclear Quantum Effects at the Antiferroelectric to Paraelectric Phase Transition in KOH and KOD Crystals
- Source :
- Journal of Physical Chemistry C, Journal of Physical Chemistry C, American Chemical Society, 2021, 125 (40), pp.22328-22334. ⟨10.1021/acs.jpcc.1c06953⟩, The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
- Publication Year :
- 2021
- Publisher :
- HAL CCSD, 2021.
-
Abstract
- Crystalline KOH undergoes an antiferroelectric (AFE) proton ordering phase transition at low temperatures, which results in a monoclinic bilayer structure held together by a network of weak hydrogen bonds (HBs). The Curie temperature shifts up when the compound is deuterated, an effect that classical MD is not able to catch. For deeper insights into the transition mechanism, we carry out ab initio MD simulations of KOH and KOD crystals by including quantum effects on the nuclei through Feynman path integrals. The geometric isotope effect and the evolution of the lattice parameters with temperature agree with the experimental data, while the purely classical description is not appropriate. Our results show that deuteration strengthens the HBs in the low-T AFE ordered phase. The transition is characterized by the flipping of OH/OD groups along a bending mode. Above the transition, the system is driven into a dynamical disordered paraelectric phase.
- Subjects :
- Phase transition
Materials science
Condensed matter physics
02 engineering and technology
Dielectric
021001 nanoscience & nanotechnology
01 natural sciences
Article
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Condensed Matter::Materials Science
General Energy
0103 physical sciences
Thermal
Antiferroelectricity
Physical and Theoretical Chemistry
[PHYS.COND]Physics [physics]/Condensed Matter [cond-mat]
010306 general physics
0210 nano-technology
ComputingMilieux_MISCELLANEOUS
Subjects
Details
- Language :
- English
- ISSN :
- 19327447 and 19327455
- Database :
- OpenAIRE
- Journal :
- Journal of Physical Chemistry C, Journal of Physical Chemistry C, American Chemical Society, 2021, 125 (40), pp.22328-22334. ⟨10.1021/acs.jpcc.1c06953⟩, The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
- Accession number :
- edsair.doi.dedup.....4dab9b5e5ea9aa1471a762966d5e8153