Abstract
The linear combinations of Gaussian type orbitals fitting function (LCGTO-FF) method is used to study the electronic and geometrical properties of plutonium monolayers with square and hexagonal symmetry. The effects of several common approximations are examined: (1) scalar-relativity vs. full-relativity (i.e., with spin-orbit coupling included); (2) paramagnetic vs. spin-polarized; and (3) local-density approximation (LDA) vs. generalized- gradient approximation (GGA). The results indicate that spin-orbit coupling has a much stronger effect on the monolayer properties compared to the effects of spin-polarization. In general, the GGA is found to predict a larger lattice constant and a smaller cohesive energy compared to LDA predictions. We also find a significant compression of the monolayers compared to the bulk, contradicting the only other published result on a Pu monolayer. The current result supports the existence of a δ-like surface on α-Pu.
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More From: The European Physical Journal B - Condensed Matter
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