We report several ab initio calculations performed over the A2FeMoO6 (A=Ba, Ca) double perovskite. Results
show that it is an insulator for the spin up orientation and conductor for the other one. We investigate the
electronic structure of A2FeMoO6 by means calculations of density of states for both spin orientations, based
on the Density Functional Theory and the Linearized Augmented Plane Waves method. For the exchange correlation
potential we chose the Generalized Gradient Approximation since this potential consider the difference
between the electronic densities for the two distinct spin orientations from the beginning. The density of states
is calculated by the histogram method and the position of the Fermi level is found by integrating over the density
of states for both spin orientations. With the calculated densities of states, the half metallic properties of
these compounds can be observed with the position of the Fermi level. Our results are in agreement of the
Sarma’s methodology, who considers a new mechanism for the magnetic interactions responsible for the magnetism
on the A2FeMoO6 family. We also calculate the cell dimensions that minimize the total energy for each
configuration using the Murnaghan equation state. |
