11 research outputs found
On the stability of 2 \sqrt{2} x 2 \sqrt{2} oxygen ordered superstructures in YBa2Cu3O6+x
We have compared the ground-state energy of several observed or proposed " 2
\sqrt{2} x 2 \sqrt{2} oxygen (O) ordered superstructures " (from now on HS),
with those of "chain superstructures" (CS) (in which the O atoms of the basal
plane are ordered in chains), for different compositions x in YBa2Cu3O6+x. The
model Hamiltonian contains i) the Madelung energy, ii) a term linear in the
difference between Cu and O hole occupancies which controls charge transfer,
and iii) covalency effects based on known results for models in one and
two dimensions. The optimum distribution of charge is determined minimizing the
total energy, and depends on two parameters which are determined from known
results for x=1 and x=0.5. We obtain that on the O lean side, only CS are
stable, while for x=7/8, a HS with regularly spaced O vacancies added to the
x=1 structure is more stable than the corresponding CS for the same x. We find
that the detailed positions of the atoms in the structure, and long-range
Coulomb interactions, are crucial for the electronic structure, the mechanism
of charge transfer, the stability of the different phases, and the possibility
of phase separation.Comment: 24 text pages, Latex, one fig. included as ps file, to be publisheb
in Phys. Rev.