Journal
ADVANCED THEORY AND SIMULATIONS
Volume 3, Issue 11, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adts.202000154
Keywords
chirality; density functional theory; domains; ferroelectricity; ultrathin films; vortices
Categories
Funding
- EPSRC [EP/P020194, EP/P022561/1]
- UKCP consortium EPSRC [EP/P022561/1]
- EPSRC [EP/P022561/1] Funding Source: UKRI
Ask authors/readers for more resources
Low-dimensional structures comprised of ferroelectric (FE) PbTiO3(PTO) and quantum paraelectric SrTiO3(STO) are hosts to complex polarization textures such as polar waves, flux-closure domains, and polar skyrmion phases. Density functional theory (DFT) simulations can provide insight into this order, but are limited by the computational effort required. Within DFT, the novel multi-site support function method is used to reduce the solution time for the electronic groundstate whilst preserving high accuracy. This allows for large-scale simulations of PTO films on STO substrates with system sizes >2000 atoms. In the ultrathin limit, the polar wave texture with cylindrical chiral bubbles emerges as an intermediate phase between full-flux-closure domains and in-plane polarization. This is driven by an internal bias field born of the compositionally broken inversion symmetry in the [001] direction. Manipulation of this built-in field informs a new principle of design for control over chiral order on the nanoscale through the careful choice of substrate, surface termination, or use of overlayers. Antiferrodistortive (AFD) order locally interacts with these polar textures giving rise to strong FE/AFD coupling at the PbO terminated surface driving a p( 2x Lambda) surface reconstruction. This offers another pathway for the local control of ferroelectricity.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available