Ab-initio study of disorder effects on the electronic and magnetic structures of Sr$_2$FeMoO$_6$

Abstract

We have investigated the electronic structure of ordered and disordered Sr$_2$FeMoO$_6$ using {\it ab-initio} band structure methods. The effect of disorder was simulated within super-cell calculations to realize several configurations with mis-site disorders. It is found that such disorder effects destroy the half-metallic ferro-magnetic state of the ordered compound. It also leads to a substantial reduction of the magnetic moments at the Fe sites in the disordered configurations. Most interestingly, it is found for the disordered configurations, that the magnetic coupling within the Fe sub-lattice as well as that within the Mo sub-lattice always remain ferro-magnetic, while the two sub-lattices couple anti-ferromagnetically, in close analogy to the magnetic structure of the ordered compound, but in contrast to recent suggestions.