Research on the microscopic dynamics of the different phases of cubic and layered perovskites that show ferroelectric, antiferroelectric and ferroelastic transitions is being carried out. The properties of pure and mixed systems, thin films, surfaces and nanoparticles are studied. First-principle methods based on Density Functional Theory are used to calculate the electronic structure, the phonons, and the total energy in terms of structural distortions relevant to the phase transitions. By means of atomistic models whose parameters are determined by comparison with ab-initio results, Molecular Dynamics simulations are made so as to obtain properties at finite temperature.

Ab-initio studies of ferroelectric materials are also made, in which spontaneous polarization appears as a result of the hydrogen-bound arrangement of protons. KH2PO4 (KDP) and its deuterated analogue (DKDP) are considered as prototypes. The isotopic substitution produces spectacular changes of transition temperatures, spontaneous polarization and structural parameters in all this family of materials.

Members

• Dr Ricardo Migoni, Researcher, Director of the project
  rmigoni@ifir.edu.ar
• Dr. Marcelo Stachiotti, Researcher
  stachio@ifir.edu.ar
• Dr. Sergio Koval, Researcher
  koval@ifir.edu.ar
• Dr. Marcelo Sepliarsky, Researcher
  sepli@ifir.edu.ar
• Lic. Phys. Jorge Lasave, CONICET Scholarship holder
  lasave@ifir.edu.ar
• Lic. Phys. Rodrigo Machado, CONICET Scholarship holder
  machado@ifir.edu.ar

Publications

Grants