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Plutonium dihydride and trihydride show strikingly similar crystal structureswhen viewed as close-packed Pu planes with ABC and AB stacking, respectively.The similarity serves as a framework for density functional theory (DFT)calculations of PuH2, PuH3, and intermediate compositions. Agreement betweenstructures observed in experiment and in the DFT description of the Pu-H systemrequires accounting for the strong electronic correlation in the f orbitals,achieved here with the addition of a Hubbard parameter U. The hysteresismeasured between hydriding and dehydriding can be attributed to the effect ofstacking of the close-packed Pu planes on the energy as a function ofstoichiometry, calculated using the GGA+U approach. Changes in the interstitialpositions occupied by the H atoms affect the energy by amounts that arenegligible compared to room temperature; changes in the magnetic structure leadto equally small energy differences.

Density Functional Theory Study of the Structural Properties of PuH_x, 2<=x<=3