Magnetic Collapse in Fe(3)Se(4) under High Pressure

Electronic structure and magnetic properties of Fe [Formula: see text] Se [Formula: see text] are calculated using the density functional approach. Due to the metallic properties, magnetic moments of the iron atoms in two nonequivalent positions in the unit cell are different from ionic values for Fe [Formula: see text] and Fe [Formula: see text] and are equal to [Formula: see text] and [Formula: see text] , making the system ferrimagnetic. The total magnetic moment for the unit cell is [Formula: see text]. Under isotropic compression, the total magnetic moment decreases non-monotonically and correlates with the non-monotonic dependence of the density of states at the Fermi level [Formula: see text]. For 7% compression, the magnetic order changes from the ferrimagnetic to the ferromagnetic. At 14% compression, the magnetic order disappears and the total magnetic moment becomes zero, leaving the system in a paramagnetic state. This compression corresponds to the pressure of 114 GPa. The magnetic ordering changes faster upon application of an isotropic external pressure due to the sizeable anisotropy of the chemical bondings in Fe [Formula: see text] Se [Formula: see text]. The ferrimagnetic and paramagnetic states occur under pressures of 5.0 and 8.0 GPa, respectively. The system remains in the metallic state for all values of compression.