The electronic structure and room temperature ferromagnetism in non-magnetic element X (X = Al, Mg and Li) doped SrSnO3 from hybrid functional calculations

The remarkable properties of diluted magnetic semiconductors have renewed interest in the perovskite materials with unique magnetic attributes. The magnetic properties of perovskite cubic and orthorhombic SrSnO3 with non-magnetic element X (X = Al, Mg and Li) doping have been theoretically investigated using the state-of-the-art hybrid density functional calculations. The X doping at the Sn site was observed to obtain the spontaneous magnetization and the surrounding oxygen atoms were polarized. Moreover, the induced magnetic moments increase with the hole density introduced by the dopants. Additionally, the induced magnetic moment and its stability are closely dependent on the host crystal symmetry. The calculated Curie temperature of T-C for Li and Mg doped SrSnO3 is much higher than the room temperature, indicating that the room temperature ferromagnetism can be achieved by hole doping. And the doping systems are more energetically stable under the O-rich condition. (C) 2017 Elsevier B.V. All rights reserved.