Magnetism in nonequilibrium phases of transition metals

Abstract

Local spin-density theory and the linear combination of Gaussian orbitals method are employed to compute the band structure and ferromagnetic moment of nonequilibrium phases of several transition metals. The calculations are used to investigate possible magnetic order in these nonequilibrium phases, which include bcc and fcc Mn in a wide range of lattice constant, and bcc Nb and fcc Rh in regions of expanded lattice constant. The ferromagnetic moment calculations reveal transitions from nonmagnetic to ferromagnetic states and/or transitions from low-spin to high-spin ferromagnetic states as the lattice constant increases. In the case of bcc Mn, fcc Mn, and bcc Nb, large ferromagnetic moments are found in the expanded lattice constant region.