First-principles study on half-metallic properties of the Sr2GdReO6 double perovskite

• First principles FP-LAPW approach based on (GGA)+U is used for this purpose.
• The electronic and magnetic properties of Sr2GdReO6 have been investigated.
• Sr2GdReO6 compound is a half-metallic ferrimagnet.

A first-principles approach is used to study the structural, electronic and magnetic properties of Sr2GdReO6, using full-potential linearized augmented plane wave (FP-LAPW) method within the spin density functional theory. At the equilibrium lattice constant, our calculations predict that Sr2GdReO6 is half-metallic (HM) with a magnetic moment of 9 µB/fu and HM flip gap of 1.82 eV. In addition, the ferromagnetic phase is found to be energetically more favorable than paramagnetic phase. Therefore, the Sr2GdReO6 compound is a promising material for future spintronic application.

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