Abstract
We present results on the structural stability of ${\mathrm{Pu}}_{(1\ensuremath{-}x)}{M}_{x}$ $(M=\mathrm{A}\mathrm{l},\mathrm{G}\mathrm{a},\mathrm{I}\mathrm{n})$ compounds in the framework of density functional theory within the local density approximation and generalized gradient approximation (GGA). An all-electron linear augmented plane wave method, which includes an additional ${p}_{1/2}$ local orbital in spin orbit coupling, is used in order to determine the formation energy of these compounds. Using the GGA and spin polarized calculations, the calculated structural hierarchy is in agreement with the trends observed in the experimental phases diagrams. The stability of the Pu-M compounds can be related to a strong pdf hybridization.
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