Abstract
The structural and electronic properties ofUSn3 have been calculated in the presence and in the absence of spin–orbit interactionusing density functional theory by the Wien2k package. Both the energy bandcalculation and the density of states curves indicate that spin–orbit interaction has aconsiderable effect and cannot be ignored. Thus the calculation of the electric fieldgradient (EFG) as a function of pressure has been performed in the presence ofspin–orbit coupling. The contributions of different orbitals to the EFG show that thestrongest anisotropy in the charge distribution is due to the electrons in p orbitals.
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