Giant enhancement of perpendicular magnetocrystalline anisotropy of α-Fe_2O_3 by Ir doping: A first principles study

摘要

The magnetocrystalline anisotropy (MCA) of Ir-doped alpha-Fe2O3 is studied using first principles calculations. The MCA energy (MCAE) increases with increasing Ir content and is 1.76 MJ/m(3) at an Ir content of 8%, which is approximately 6 times that of undoped alpha-Fe2O3. This giant enhancement of the MCAE of Ir-doped alpha-Fe2O3 is due to the appearance of an Ir impurity level within the band gap of undoped alpha-Fe2O3. The MCAE of the induced spin polarization at Ir atoms makes the dominant contribution to the giant enhancement of the total MCA. (C) 2018 The Japan Society of Applied Physics