A first-principle study of the magnetic, electronic and elastic properties of the hypothetical YFe5 compound

Abstract We present a DFT-based study of the magnetic properties, electronic structure and bulk modulus of YFe 5 at ambient and higher hydrostatic pressures. The LSDA and GGA approximations, as implemented in the electronic structure code FPLO-09, are used throughout the scalar relativistic calculation in this work. Charge and spin density maps using the WIEN2k are also reported for the equilibrium lattice constants. Our study shows that the magnetic phase of this hypothetical compound is more stable than the nonmagnetic phase, and that the application of pressure on magnetic YFe 5 has a prominent effect on its magnetic and electronic properties, e.g. the reduction of the magnetic moment and finally the disappearance of ferromagnetism.