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 (20)

• First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
• Phase transitions in BaTiO${}_3$ from first principles
• Ultrafast reversal of the ferroelectric polarization
• Domain walls of ferroelectric BaTiO3 within the Ginzburg-Landau-Devonshire phenomenological model
• 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 investigation of 180-degree domain walls in BaTiO_3
• 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
• Ferroelectric Negative Capacitance Domain Dynamics
• The electrocaloric effect in BaTiO${}_3$ at all three ferroelectric transitions: anisotropy and inverse caloric effects
• Aging of poled ferroelectric ceramics due to relaxation of random depolarization fields by space-charge accumulation near grain boundaries
• Electrodynamics of ferroelectric films with negative capacitance
• Domain evolution of BaTiO3 ultrathin films under electric field: a first-principles study
• Dissipation bounds the amplification of transition rates far from equilibrium
• Ultra-fast electric field control of giant electrocaloric effect in ferroelectrics
• Origin of Stationary Domain Wall Enhanced Ferroelectric Susceptibility
• Landau-Ginzburg-Devonshire theory for electromechanical hysteresis loop formation in piezoresponse force microscopy of thin films
• Simultaneous dynamic characterization of charge and structural motion during ferroelectric switching
• Impact of domains on the orthorhombic-tetragonal transition of BaTiO${}_3$: an ab initio study

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