Electronic Properties of Electrical Vortices in Ferroelectric Nanocomposites from
Large-Scale Ab Initio Computations
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Abstract
An original ab initio procedure is
developed and applied to a ferroelectric nanocomposite, in order to
reveal the effect of electrical vortices on electronic properties.
Such procedure involves the combination of two large-scale numerical
schemes, namely, the effective Hamiltonian (to incorporate ionic degrees
of freedom) and the linear-scaling three-dimensional fragment method
(to treat electronic degrees of freedom). The use of such procedure
sheds some light into the origin of the recently observed current
that is activated at rather low voltages in systems possessing electrical
vortices. It also reveals a novel electronic phenomena that is a systematic
control of the type of the band-alignment (i.e., type I versus type
II) within the same material via the temperature-driven annihilation/formation
of electrical topological defects