Possible room temperature ferromagnetism of Li-doped anatase TiO2: A first-principles study

The electronic structures and magnetic properties in substitutionally lithium-doped anatase TiO2 (Li–TiO2) have been investigated by density functional calculations. We found that while Li itself is nonmagnetic, it generates holes residing in O 2pπ2pπ orbitals that lead to magnetic moments in TiO2. The magnetic moments are delocalized but inhomogeneous distributed in the lattice with long rang ferromagnetic interactions among them. The inhomogeneous distribution of the magnetic moments and the specific crystal symmetry results in distance as well as directional dependence of the ferromagnetism stability of the Li–TiO2 system. Our calculations suggest Li–TiO2 to be potential spintronics material.