Theoretical Behavior of YFe5 Magnetic Moment Under External Hydrostatic Pressure

Spin polarized calculations of the electronic energy band structure and density of states of the YFe5 intermetallic compound were carried out in the Density Functional Theory (DFT) framework with the Local Density Approximation (LDA). It was found that the magnetic moment of YFe5 is reduced because of the hydrostatic pressure effect on the unit cell volume, where the reduction of the magnetic moment occurs at the same time as the cell parameters decrease but without any observed symmetry change. For the same system, a reordering in the spins up and down was observed in the density of states as the pressure increased; as a result of the lattice parameter reduction, the increased overlap of the electron wave functions seems ultimately responsible for the observed magnetic moment behavior.