Stability of Ferromagnetism in Fe, Co, and Ni Metals under High Pressure with GGA and GGA plus U

The stability of the ferromagnetic state in Fe, Co, and Ni metals under high pressure is investigated using generalized gradient approximation (GGA) and GGA+U with in the density functional theory (DFT). It is found that the ferromagnetic state under pressure is very different for Fe, Co, and Ni metals, and is closely associated with the crystal structure. In the case of Fe, a ferromagnetic bcc ground state is obtained at ambient pressure and a nonmagnetic hcp ground state is found at pressure around 12 and 115 GPa for GGA and GGA+U, respectively. For Co, the phase transition from a ferromagnetic hcp to a nonmagnetic fcc is found around 107 GPa for GGA. In contrast to Fe and Co, a ferromagnetic fcc state in Ni is maintained even at 200 GPa. The calculated results suggest that the suppression of ferromagnetis min Fe, Co, and Ni is due to pressure-induced decrease of the density of state at the Fermi level. (C) 2009 Elsevier B. V. All rights reserved.