Nanostructure Ferroelectric Perovskites: Domain Wall Collective Motion Modeling and Classical Molecular Dynamics Simulation

• Grant number: 13/18874-7
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: January 01, 2014
• End date: January 04, 2017
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: José Pedro Rino
• Grantee: Rolando Placeres Jiménez
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Associated research grant: 08/04025-0 - Nanostructured multifunctional multiferroic materials: synthesis, properties, phenomenology and applications, AP.TEM
• Associated scholarship(s): 15/07897-1 - Modelling of Domain Wall Motion, Nonlinear Dielectric Response and Defect Effects, BE.EP.PD

Abstract

Ferroelectric and ferroelastic properties are strongly determined by the motion of domain walls. At nanometric scales new properties emerge and it is necessary a deep understanding of the domain walls dynamics. The goal of this project is to study elastic, dielectric and ferroelectric response of perovskite materials using classical molecular dynamic simulation and collective motion models. The atomistic simulation allows one to establish the relation between microscopic structure and macroscopic response. Atomistic simulations will be used to understand how different factors such as shape, size, substrates, defects, dopants, stress, external electric field and pressure affect the response of these materials. Collective models provide a simplified description of domain walls motion. These models can be treated analytically, providing useful relationships to analyze the microscopic structure and its dynamics from macroscopic observables. The aim of both theoretical approaches is to provide a correct understanding of the physics of domain walls which can be used in domain engineering to enhance the performance of existing devices and to find new applications.

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

PLACERES-JIMENEZ, R.; RINO, J. P.; GONCALVES, A. M.; EIRAS, J. A.. Domain wall contribution to the nonlinear dielectric response: effective potential model. JOURNAL OF PHYSICS D-APPLIED PHYSICS, v. 48, n. 46, NOV 25 2015. (13/18874-7, 08/04025-0)

PLACERES-JIMENEZ, R.; RINO, J. P.; EIRAS, J. A.. Modeling ferroelectric permittivity dependence on electric field and estimation of the intrinsic and extrinsic contributions. JOURNAL OF PHYSICS D-APPLIED PHYSICS, v. 48, n. 3, JAN 28 2015. (08/04025-0, 13/18874-7)