2009/01/22 by Grégory Geneste, Gregory Geneste, Geneste, Gregory
Engineering · Materials Science · Physics and Astronomy · #Multiferroics and related materials #Perovskite Materials and Applications #Solid-state spectroscopy and crystallography #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.0901.3571
14 pages, 5 figures
arxiv created 2009/01/22 · arxiv updated 2009/12/01
Molecular Dynamics is applied to Ferroelectric Perovskites in the framework of a first-principles derived effective Hamiltonian (Zhong, Vanderbilt, Rabe, Phys. Rev. Lett. \bf 73 (1994), 1861). The degrees of freedom, that obey the Newton equations of motion, are the local modes and the displacement modes. The Nose-Hoover method is implemented, as well as the Parinello-Rahman scheme to perform fixed temperature and fixed stress tensor simulations. This allows to study the thermodynamics of ferroelectric perovskites and to reproduce successfully the Monte Carlo results on phase transitions, polarization and homogeneous strain evolution with temperature of BaTiO3, taken as an example.