Effects of pressure on the electric field gradient in USn3

Abstract

The structural and electronic properties of USn3 have been calculated in the presence and in the absence of spin-orbit interaction using density functional theory by the Wien2k package. Both the energy band calculation and the density of states curves indicate that spin-orbit interaction has a considerable effect and cannot be ignored. Thus the calculation of the electric field gradient (EFG) as a function of pressure has been performed in the presence of spin-orbit coupling. The contributions of different orbitals to the EFG show that the strongest anisotropy in the charge distribution is due to the electrons in p orbitals. © 2005 IOP Publishing Ltd.