  The effects of Gd doping and O vacancies on the magnetic interaction and
Curie temperature of EuO are studied using first-principles calculations.
Linear response calculations in the virtual crystal approximation show a broad
maximum in the Curie temperature as a function of doping, which results from
the combination of the saturating contribution from indirect exchange and a
decreasing contribution from the f-d hopping mechanism. Non-Heisenberg
interaction at low doping levels and its effect on the Curie temperature are
examined. The electronic structure of a substitutional Gd and of an O vacancy
in EuO are evaluated. When the 4f spins are disordered, the impurity state goes
from single to double occupation, but correlated bound magnetic polarons are
not ruled out. At higher vacancy concentrations typical for Eu-rich EuO films,
the impurity states broaden into bands and remain partially filled. To go
beyond the homogeneous doping picture, magnetostructural cluster expansions are
constructed, which describe the modified exchange parameters near Gd dopants or
O vacancies. Thermodynamic properties are studied using Monte Carlo
simulations. The Curie temperature for Gd-doped EuO agrees with the results of
the virtual crystal approximation and shows a maximum of about 150 K. At 3.125%
vacancy concentration the Curie temperature increases to 120 K, consistent with
experimental data for Eu-rich film samples.
