Semiconducting antiferromagnetism in MgH2 doped with 3d transition metals: A first-principles view

The effects of 3d transition metals V, Cr, Mn, Fe, Co, and Ni doping on the structural, electronic, and magnetic properties of MgH2 were investigated based on density functional calculations. The results indicated that doping such an isolated foreign atom can produce considerable spin polarization and tailor MgH2 into n-type magnetic semiconductor. In particular, the long-range antiferromagnetic coupling was achieved in the Mn, Fe, Co, and Ni doped cases. The stability of the antiferromagnetic phase is mainly due to the hole number and the larger superexchange interaction between the occupied and unoccupied e(g) (t(2g)) states. This work pointed out the possibilities of achieving antiferromagnetic characteristic and semiconducting feature in MgH2 upon transition-metal doping for potential application in spintronics and hydride electronics. (C) 2017 Elsevier B.V. All rights reserved.