Abstract Submitted for the MAR11 Meeting of The American Physical Society All-atom effective models for first-principles simulations of the temperature-dependent behavior of complex ferroelectric oxides1 JORGE INIGUEZ,

Submitted for the MAR11 Meeting of The American Physical Society All-atom effective models for first-principles simulations of the temperature-dependent behavior of complex ferroelectric oxides1 JORGE INIGUEZ, JACEK C. WOJDEL, ICMAB-CSIC, PATRICK HERMET, PHILIPPE GHOSEZ, University of Liege, ZEILA ZANOLLI, ICMAB-CSIC and University of Liege — Since its introduction in the 90’s, the first-principles effective-Hamiltonian method has been successfully used to simulate temperature-driven phenomena in increasingly complex ferroelectrics, from classic compound BaTiO3 to multiferroic BiFeO3. Currently, the emergence of nano-structured materials – e.g., in the form of ultra-thin films or short-period superlattices – poses new challenges to the simulations, and the development of predictive models seems to require a reconsideration of the traditional approach. Of particular interest are cases in which novel interfacial effects determine the behavior, as in the PbTiO3-SrTiO3 superlattices of Bousquet et al. [Nature 452, 7188 (2008)]. In such situations a large number of structural distortions may become active, and it may be difficult to decide which ones need to be included in the model. In order to tackle these difficulties, we are extending the first-principles effective-Hamiltonian method so as to retain a full atomistic description of the material, thus removing the so-called local mode approximation. I will describe our new approach and show preliminary results for PbTiO3. 1Work funded by the Spanish DGI and the FP7 program of the EU. Jorge Iniguez ICMAB-CSIC Date submitted: 06 Dec 2010 Electronic form version 1.4