IFIR 05409
INSTITUTO DE FISICA DE ROSARIO
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Ab-initio supported model simulation of ferroelectric materials (exposición invitada)
Autor/es:
R. L. MIGONI; M.G. STACHIOTTI; S. KOVAL; M. SEPLIARSKY; J. LASAVE; R. MACHADO
Lugar:
Santiago de Chile
Reunión:
Taller; Latin-american School on Computational Materials Science; 2009
Institución organizadora:
Universidad Andrés Bello (Chile) e ICTP-Trieste (Italia
Resumen:
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Ab-initio and atomistic simulations are presented on ferroelectric perovskites and Hydrogen bonded ferroelectrics. Concerning the perovskites, results are shown for simple as well as layered perovskites and relaxor materials. Calculations have been performed for bulks, thin films, superlattices and nanoparticles. In the area of H-bonded ferroelectrics, the origin of the ferroelectric or antiferroelectric transition has been investigated in KDP (KH2PO4) and ADP (NH4H2PO4).
