Hole induced Jahn Teller distortion ensuing ferromagnetism in Mn–MgO: bulk, surface and one dimensional structures

Using density functional theory, we investigate the magnetic properties of Mn doped MgO in its bulk (3D), surface (2D) and one dimensional (1D) structures. At a low dilute limit (1.5 %), the Mn impurity behaves indifferent to its position in 3D but energetically prefers to be on one of the surfaces of 2D and 1D structures. At a higher dilute limit (3.1 %), the Mn impurities stabilizing at Mnd(3+) ionic states prefer to be in a close configuration (4.2 Å compared to 5.95 Å) and the antiferromagnetic ordering (AFM) between them is preferred over the ferromagnetic ordering. The n-type extrinsic defects (O vacancy), when introduced to Mn doped MgO structures, also result in similar AFM exchanges as between the Mn impurities. However, the p-type defects (Mg vacancy) in the Mn doped MgO structures result in a reduced magnetic moment for the Mn atoms and bring a significant Jahn Teller (JT)-type of distortion to the eg and t2g degenerate states of Mnd(3+) ions. The strong hybridization between distorted Mnd states and O2p states results in a FM exchange coupling between the Mn ions, in all the three mentioned Mn doped MgO structures. As we move from 3D to 2D, to 1D structures, the influence of JT distortion decreases, reflecting a decreasing trend for the strength of the FM exchange coupling between the Mn atoms. (paper)