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Ferroelectric Transitions at Ferroelectric Domain Walls Found from First Principles

Ferroelectric Transitions at Ferroelectric Domain Walls Found from First Principles

Scientific Highlights Materials for information science and electronics 30 June 2014 6531 hits jags

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Jacek C. Wojdeł and Jorge Íñiguez
Phys. Rev. Lett. 112, 247603 – Published 20 June 2014


We present a first-principles study of model domain walls (DWs) in prototypic ferroelectric PbTiO3. At high temperature the DW structure is somewhat trivial, with atoms occupying high-symmetry positions. However, upon cooling the DW undergoes a symmetry-breaking transition characterized by a giant dielectric anomaly and the onset of a large and switchable polarization. Our results thus corroborate previous arguments for the occurrence of ferroic orders at structural DWs, providing a detailed atomistic picture of a temperature-driven DW-confined transformation. Beyond its relevance to the field of ferroelectrics, our results highlight the interest of these DWs in the broader areas of low-dimensional physics and phase transitions in strongly fluctuating systems.

 



 

Tags: Materials for information science and electronics

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