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 µB. 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.