First-principles study on the structural, electronic, magnetic and optical properties of UFe 2 and PuFe 2 compounds

Abstract

The structural, electronic and magnetic properties of UFe 2 and PuFe 2 have been calculated in the presence and absence of spin-orbit interaction using density-functional theory by the WIEN2K package. The total energy calculations indicate that at zero pressure the ferromagnetic phase is the most stable phase. Both the energy band calculation and the density of states curves indicate that spin-orbit interaction has a considerable effect and cannot be ignored. The magnetic moment calculation within local density approximation (LDA) and generalized gradient approximation (GGA) approaches show that LDA and GGA are not good approaches for this compound. To improve the result, we have calculated the magnetic moment using the GGA + U and LDA + U approaches. The calculation of the magnetic moment as a function of pressure has been investigated. © Springer Science+Business Media, LLC 2010.