Domain Wall Acceleration by Ultrafast Field Application: An Ab Initio-Based Molecular Dynamics Study

Abstract

Optimizing ferroelectrics for contemporary high-frequency applications asks for the fundamental understanding of ferroelectric switching and domain wall (DW) motion in ultrafast field pulses while the microscopic understanding of the latter is so far incomplete. To close this gap in knowledge, ab initio-based molecular dynamics simulations are utilized to analyze the dynamics of 180$^\grad# DWs in the prototypical ferroelectric material BaTiO 3 . How ultrafast field application initially excites the dipoles in the system and how they relax to their steady state via transient negative capacitance are discussed. Excitingly, a giant boost of the DW velocity related to the nonequilibrium switching of local dipoles acting as nucleation centers for the wall movement is found. This boost may allow to tune the local ferroelectric switching rate by the shape of an applied field pulse.

References in corpus (6)

• Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles
• Nonlinear Dynamics of Domain Wall Propagation in Epitaxial Ferroelectric Thin Films
• First-principles accurate total-energy surfaces for polar structural distortions of BaTiO3, PbTiO3, and SrTiO3: consequences to structural transition temperatures
• Physical Origin of Transient Negative Capacitance in a Ferroelectric Capacitor
• Origin of Stationary Domain Wall Enhanced Ferroelectric Susceptibility
• Simultaneous dynamic characterization of charge and structural motion during ferroelectric switching

Cited by in corpus (6)

• Ferroelectric Polycrystals: Structural and microstructural levers for property engineering via domain-wall dynamics
• Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations
• Thermal stability of nano-scale ferroelectric domains by molecular dynamics modeling
• Pinning of domain walls by strontium layer in BaTiO3 perovskite: an atomic-scale study
• Stochastic theory of ferroelectric domain structure formation dominated by quenched disorder
• Ferroelectric switching at edge dislocations in BaTiO${}_3$ modelled at the atomic scale