A DFT-Based Study of the Magnetic, Electronic and Elastic Properties of YFe2

We present a DFT-based study of the equilibrium volume, bulk modulus, electronic structure and magnetic properties of YFe2 at ambient and higher hydrostatic pressures. The LSDA and GGA approximations, as implemented in FPLO-09 are used throughout the scalar relativistic calculation in this work. Charge density maps using Wien2k are also reported for selected lattice constants. We demonstrate that the application of pressure on YFe2 has a prominent effect on its magnetic and electronic properties, e.g. the reduction of the magnetic moment and finally the disappearance of ferromagnetism. The exchange –correlation energy is shown to have an effect on both the cell volume and its magnetic moment.