Artículo
Path integral Monte Carlo simulations of the geometrical effects in KDP crystals
Fecha de publicación:
10/2022
Editorial:
Inst Condensed Matter Physics Natl Acad Sciences Ukraine
Revista:
Condensed Matter Physics
ISSN:
1607-324X
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Path integral Monte Carlo (PIMC) simulations with very simple models were used in order to unveil the physics behind the isotope effects in H-bonded ferroelectrics. First, we studied geometrical effects in the H-bonds caused by deuteration with a general three-site model based on a back-to-back double Morse potential plus a Morse potential between oxygens, fitted to explain different general features for a wide set of H-bonded compounds. Our model results show the Ubbelohde or geometrical effect (GE), i.e., the expansion of the H-bond with deuteration, in agreement to what is observed in H-bonded ferroelectrics with short H-bonds. Moreover, adjusting the potential parameters to ab initio results, we have developed a 1D model which considers the bilinear protonproton interaction in mean-field to study nuclear quantum effects that give rise to the GE in KDP crystals. PIMC simulations reveal that protons tunnel more efficiently than deuterons along the 1D chain, giving rise to a strong attraction center that pulls the oxygens together. This mechanism, which is based on the correlation between tunneling and geometrial modifications of the H-bonds, leads to a strong GE in the ordered phase of the chain at low temperature which is in good agreement with the experimental data.
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Articulos(IFIR)
Articulos de INST.DE FISICA DE ROSARIO (I)
Articulos de INST.DE FISICA DE ROSARIO (I)
Citación
Torresi, Federico; Lasave, Jorge Augusto; Koval, Sergio Fabian; Path integral Monte Carlo simulations of the geometrical effects in KDP crystals ; Inst Condensed Matter Physics Natl Acad Sciences Ukraine; Condensed Matter Physics; 25; 4; 10-2022; 1-12
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