Search

This research article examines the effects of atomic ordering on the structural and ferroelectric properties of (Ba, Sr) TiO3 solid solutions. Using density functional theory and molecular dynamics simulations, the study investigates how the concentration and ordering of Sr atoms influence local polarization, phase stability, and field-induced switching. The results demonstrate that atomic ordering impacts the Curie temperature, polarization, and stability of ferroelectric phases. This study contributes to our understanding of how atomic ordering affects material properties and offers insights into optimizing ferroelectric phases and functional properties in nanostructures. The document also provides additional information, references, and access to supporting data for further exploration. [Extracted from the article]

This research article examines the effects of atomic ordering on the structural and ferroelectric properties of (Ba, Sr) TiO3 solid solutions. Using density functional theory and molecular dynamics simulations, the study investigates how the concentration and ordering of Sr atoms influence local polarization, phase stability, and field-induced switching. The results demonstrate that atomic ordering impacts the Curie temperature, polarization, and stability of ferroelectric phases. This study contributes to our understanding of how atomic ordering affects material properties and offers insights into optimizing ferroelectric phases and functional properties in nanostructures. The document also provides additional information, references, and access to supporting data for further exploration. [Extracted from the article]

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° DWs in the prototypical ferroelectric material BaTiO3. 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. [ABSTRACT FROM AUTHOR]