Phonon-pair-driven Ferroelectricity Causes Costless Domain-walls and Bulk-boundary Duality
arxiv(2024)
摘要
Ferroelectric domain walls, recognized as distinct from the bulk in terms of
symmetry, structure, and electronic properties, host exotic phenomena including
conductive walls, ferroelectric vortices, novel topologies, and negative
capacitance. Contrary to conventional understanding, our study reveals that the
structure of domain walls in HfO2 closely resembles its bulk. First, our
first-principles simulations unveil that the robust ferroelectricity is
supported by bosonic pairing of all the anionic phonons in bulk HfO2.
Strikingly, the paired phonons strongly bond with each other and successfully
reach the center of the domain wall without losing their integrity and produce
bulk-like domain walls. We then confirmed preservation of the bulk phonon
displacements and consequently full revival of the bulk structure at domain
walls via aberration-corrected STEM. The newly found duality between the bulk
and the domain wall sheds light on previously enigmatic properties such as
zero-energy domain walls, perfect Ising-type polar ordering, and exceptionally
robust ferroelectricity at the sub-nm scales. The phonon-pairing discovered
here is robust against physical boundaries such as domain walls and enables
zero momentum and zero-energy cost local ferroelectric switching. This
phenomenon demonstrated in Si-compatible ferroelectrics provides a novel
technological platform where data storage on domain walls is as feasible as
that within the domains, thereby expanding the potential for high-density data
storage and advanced ferroelectric applications.
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