INVESTIGADORES
KOVAL Sergio Fabian
congresos y reuniones científicas
Título:
Atomistic modeling for the H-bonded ferroelectric KH2PO4 (KDP)
Autor/es:
J. LASAVE; R. L. MIGONI ; J. KOHANOFF; S. KOVAL
Lugar:
Trieste
Reunión:
Workshop; Structure and Dynamics of Hydrogen-Bonded Systems, ICTP; 2009
Institución organizadora:
ICTP, Trieste, Italia
Resumen:
Abstract:A shell model for KH2PO4 (KDP), the prototype
compound of the family of H-bonded ferroelectric materials, has been
constructed by adjusting the interaction parameters to first-principles
calculations. Structural properties, energy barriers, phonons, and the
relative stability between the ferroelectric (FE) phase and a relevant
antiferroelectric metastable structure associated to domain walls,
compare very favorably to available first-principles and experimental
data. Molecular dynamics simulations show that the model behaves
satisfactorily within the FE phase. This model will be used to study the
elusive structure of the paraelectric (PE) phase and the nature of the
FEPE phase transition.