  We have investigated the structural, electronic and magnetic properties of
the Mott-insulator Ca2RuO4 under the application of a static external electric
field in two regimes: bulk systems at small fields and thin films at large
electric fields. Ca2RuO4 presents an S- and L-Pbca phase with short and long c
lattice constants and with large and small band gaps, respectively. Using
density functional perturbation theory, we have calculated the Born effective
charges as response functions. Once we break the inversion symmetry by
off-centering the Ru atoms, we calculate the piezoelectric properties of the
system that suggest an elongation of the system under an electric field.
Finally, we investigated a four unit cells slab at larger electric fields and
we found insulator-metal transitions induced by the electric field. By looking
at the local density of states, we have found that the gap gets closed on
surface layers while the rest of the sample is insulating. Correlated to the
electric-filed-driven gap closure, there is an increase in the lattice constant
c. Regarding the magnetic properties, we have identified two phase transitions
in the magnetic moments with one surface that gets completely demagnetized at
the largest field investigated. In all cases, the static electric field
increases the lattice constant c and reduces the band gap of Ca2RuO4 playing a
role in the competition between the L-phase and the S-phase.
