The effect of S-doping on the properties of double perovskite La2FeMoO6 (LFMO) is investigated by using density-functional calculations. The results reveal that the ground state of the series La2FeMoO6−xSx is ferrimagnetic, with I4/mmm symmetry for x = 0 and 6, and I4mm symmetry for the others. With increasing the amount of S ions, the volume increases nearly linearly. The estimated Néel temperature of the compounds decreases from 537 K for La2FeMoO6 to 454 K for La2FeMoS6 upon S doping. In addition, La2FeMoO6 and the end member La2FeMoS6 both exhibit half-metallic nature, while the others behave as full metal.
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