A first-principles study of elastic, magnetic, and structural properties of PrX 2 (X= Fe, Mn, Co) compounds
26-07-2017 21:48
Abstract The elastic, magnetic, and structural properties of PrX 2 (X= Fe, Mn, Co) alloys, of
the cubic Laves structure (MgCu 2), 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
magnetic moments of PrFe 2, PrCo 2, and PrMn 2 using GGA are 4.515, 1.05, and 4.79 µ ...
the cubic Laves structure (MgCu 2), 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
magnetic moments of PrFe 2, PrCo 2, and PrMn 2 using GGA are 4.515, 1.05, and 4.79 µ ...