First-Principles Search for Half-Metallic Ferromagnetism in Double Perovskite X₂MnUO₆ (X = Sr or Ba) Compounds

Abstract

The structural, electronic and half-metallic properties of X2MnUO6 (X= Sr or Ba) are investigated by using the first-principles calculations. It is shown that these two compounds exhibit half-metallic ferromagnetism with an integer magnetic moment of 5.00 B. The half-metallicity is attributed by the double-exchange interaction mechanism via the Mn 3d-O 2p-U 5f hybridization. The X2MnUO6 compounds are found to be promising candidates for spintronic applications.

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