26-07-2017 21:48

The elastic, magnetic, and structural properties of PrX2 (X=Fe, Mn, Co) alloys, of the cubic Laves structure (MgCu2), have been evaluated by first-principles density functional theory using both local spin density (LSDA) and generalized gradient (GGA) approximations. The lattice constant, magnetic moment, density of states, band structure, bulk modulus and its first pressure derivative are calculated. At zero pressure, the total…