Magnetic States in bcc Manganese

Abstract

We have carried out the total-energy band calculations of bcc Mn as a function of lattice constant for paramagnetic, ferromagnetic and antiferromagnetic states. We have found that bcc Mn undergoes a first-order transition from a low-spin state to a high-spin state, not only in the ferromagnetic state but also in the antiferromagnetic state. The obtained results of the total-energy calculations indicate that bcc Mn prefers a paramagnetic state under compression, a low-spin ferromagnetic state under zero pressure and a high-spin antiferromagnetic state under expansion.