Berlin 2018 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 65: Functional Materials (Actuators, filters, sensors, shape memory)

MM 65.3: Vortrag

Donnerstag, 15. März 2018, 18:00–18:15, H 0106

Role of Hydrogen Bonds in Organic Ferroelectrics using Neutron Scattering and First principles Simulations — •Sanghamitra Mukhopadhyay — ISIS Facility, Rutherford Appleton Laboratory-STFC, Harwell Science and Innovation Campus, Oxfordshire OX11 0QX, UK

Hydrogen bonded organic ferroelectrics are important functional materials for potential technological applications in flexible electronics. Role of hydrogen bonds is important in this class of materials for designing new functionalities. Microscopic knowledge of structure and dynamics of those hydrogen bonds are thus crucial. In this work I will present structure and dynamics of few organic ferroelectrics using neutron diffraction, spectroscopy and first principles simulations.

Neutron scattering experiments are done on IRIS and OSIRIS spectrometers at ISIS to understand the structures and hydrogen bond motifs in these ferroelectrics. inelastic and quasielstic neutron scattering spectroscopies are employed to investigate the pico-second dynamics in those materials.

State-of-the-art calculations based on plane wave pseudo potential density functional theory to predict the structure. Inelastic neutron scattering spectrum are interpreted using first principles lattice dynamics and the quasielastic neutron spectrum are calculated by analysing the trajectory of the molecular dynamical simulations.

Correlating structure and dynamics of these functional materials, it is shown that the in-plane strains on hydrogen bonds are responsible for high ferroelectric polarisation of these organic solids.